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[ CAS No. 6608-47-5 ] {[proInfo.proName]}

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Chemical Structure| 6608-47-5
Chemical Structure| 6608-47-5
Structure of 6608-47-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6608-47-5 ]

CAS No. :6608-47-5 MDL No. :MFCD19200056
Formula : C2H3ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :KFOZNPPBKHYHQD-UHFFFAOYSA-N
M.W : 126.56 Pubchem ID :533445
Synonyms :

Calculated chemistry of [ 6608-47-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 25.01
TPSA : 42.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : -0.17
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : 0.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.11
Solubility : 9.75 mg/ml ; 0.0771 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 5.56 mg/ml ; 0.0439 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.83
Solubility : 18.9 mg/ml ; 0.149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 6608-47-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P337+P313-P403+P235 UN#:3265
Hazard Statements:H302-H315-H335-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 6608-47-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 6608-47-5 ]

[ 6608-47-5 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 186581-53-3 ]
  • [ 60-29-7 ]
  • [ 6608-47-5 ]
  • 2-(3-chloro-4,5-dihydro-pyrazol-1-yl)-ethanesulfonic acid [ No CAS ]
  • 2
  • [ 186581-53-3 ]
  • [ 6608-47-5 ]
  • 2-(3-oxo-pyrazolidin-1-yl)-ethanesulfonic acid [ No CAS ]
  • 2-(3-chloro-4,5-dihydro-pyrazol-1-yl)-ethanesulfonic acid [ No CAS ]
  • 3
  • [ 186581-53-3 ]
  • [ 6608-47-5 ]
  • 2-(3-chloro-4,5-dihydro-pyrazol-1-yl)-ethanesulfonic acid [ No CAS ]
  • 4
  • [ 1453-81-2 ]
  • [ 6608-47-5 ]
  • 1-phenyl-3-(2-sulfo-ethyl)-[1,2,3]triazolium betaine [ No CAS ]
  • 5
  • [ 64-17-5 ]
  • [ 6608-47-5 ]
  • [ 4058-26-8 ]
  • 6
  • [ 75-89-8 ]
  • [ 6608-47-5 ]
  • [ 381-48-6 ]
  • 7
  • [ 2240-88-2 ]
  • [ 6608-47-5 ]
  • [ 311-64-8 ]
  • 8
  • [ 15805-34-2 ]
  • [ 6608-47-5 ]
  • 9
  • [ 6608-47-5 ]
  • [ 139-02-6 ]
  • [ 1562-34-1 ]
  • 10
  • [ 6608-47-5 ]
  • [ 13259-29-5 ]
  • [ 13654-95-0 ]
  • 11
  • [ 6608-47-5 ]
  • [ 677-25-8 ]
YieldReaction ConditionsOperation in experiment
75% With hydrogen fluoride; Methyl benzenesulfonate; at 100℃; for 6h;Autoclave; 506.2 g of <strong>[6608-47-5]vinylsulfonyl chloride</strong> was added to a 1000 mL autoclave.Turn on the agitation. Inject 25 g of methyl benzenesulfonate as a catalyst,120 g of liquid hydrogen fluoride was charged, and the kettle was heated to 100 C.Maintain the reaction temperature at 100 ± 5 C, react for 6 hours, release pressure, wash with water,After separation, the organic phase is distilled under reduced pressure.Collecting fractions of 53-54 C / 70 mm Hg,Obtained 336.4g of product,The content was 98.2%, and the yield was 75.0%.
  • 12
  • [ 6608-47-5 ]
  • [ 84501-81-5 ]
YieldReaction ConditionsOperation in experiment
31% With tetrachloromethane; at 20℃; for 5h;Irradiation; 1,2-Dichloroethanesulfonyl chloride. A stirred solution of chlorine in a solution of <strong>[6608-47-5]ethenesulfonyl chloride</strong> (32 g, 0.25 mol) in carbon tetrachloride was irradiated at about room temperature (200W light) for 5 h. The reaction mixture was concentrated under reduced pressure (50 mm Hg) and the involatile residue was fractionally distilled to give 1,2-dichloroethanesulfonyl chloride (Goldstein et al. Zh. Obshch. Khim., 28, 1958, 2107) (15,5 g, 31%), b. p. 75 C/0. 7 mm Hg. 1H-NMR (CDCl3) delta 5.29 (dd, J = 8.9 and 3.3 Hz, 1H), 4.40 (dd, J = 12.4 and 3.3 Hz, 1H), and 3.97 (dd, J = 12.4 and 8.9 Hz, 1H).
  • 13
  • [ 1622-32-8 ]
  • [ 6608-47-5 ]
YieldReaction ConditionsOperation in experiment
69.6% With 2,6-dimethylpyridine; In diethyl ether; at -60 - 25℃; for 0.75h; Stirrer,thermometer,Into a three-necked flask having an internal volume of 300 mL equipped with a dropping funnel,25.7 g (0.158 mol) of 2-chloroethanesulfonyl chloride,150 mL of diethyl ether was charged,And cooled to -60 C. with stirring.To the dropping funnel, 2,6-lutidine20.2 g (0.189 mol)And 30 mL of diethyl ether, and the mixture was added dropwise at an internal temperature of -61 C. over 5 minutes.After completion of the dropwise addition, the reaction mixture was stirred at an internal temperature of -60 C. for 5 minutes,The temperature was raised to 25 C. and stirred for 45 minutes.Then, the inner temperature was cooled to 5 C., and 20 mL of a 1% sulfuric acid aqueous solution was added. Subsequently, the organic layer obtained by separation was washed with 20 mL of water, and then the organic layer was washed with 20% aqueous sodium chloride solution. Sodium sulfate was added to the obtained organic layer, followed by drying and filtration. The filtrate was concentrated under reduced pressure to obtain 19 g of a black oil. This oil was subjected to simple distillation under conditions of 13.3 Pa at 45 C. to obtain 14.35 g (purity: 97.3%, 0.11 mol) of vinyl chlorosulfone having the following structure (yield: 69.6%).
63% Ethenesulfonyl chloride. A stirred solution of 2-chloroethanesulfonyl chloride (50 g, 0.307 mol) in dry ether (400 ML) was treated at-60 C to-50 C under an atmosphere of nitrogen with a solution of 2,6-lutidine (42.2 mL, 0.36 mol) in dry ether (60 mL) and then with a further portion of dry ether (200 mL). The stirred reaction mixture was allowed to warm to room temperature, cooled to 0 C and then treated slowly with dilute aqueous sulfuric acid (1%; 125 mL). The ethereal phase was separated, washed with dilute aqueous sulfuric acid (1 % ; 125 mL) and brine (2 X 120 mL), dried over magnesium sulfate, and concentrated under reduced pressure (500 mm Hg) to give a crude oil that was purified by distillation to give ethenesulfonyl chloride (C. S. Rondestveldt, J. Amer. Chem. Soc., 76, 1954, 1926) (24.6 g, 63%), b. p. 27. 2C/0.2 mm Hg. 1H-NMR (CDCl3) delta 7.20 (dd, J = 16.2 and 9.4 Hz, 1H), 6.55 (dd, J= 16.2 and 1.7 Hz, 1H), and 6.24 (dd, J= 9.4 and 1.7 Hz, 1H).
With triethylamine; In dichloromethane; at -78 - 0℃; for 1.25h; 2-Chloroethanesulfonyl chloride (5.7 mmol, 930 mg) was dissolved in dichloromethane (10 mL). Obtained solution was cooled down to -78 C. Triethylamine (TEA), (5.7 mmol, 0.8 mL) was added, and the reaction mixture was stirred at -78 C. for 30 min, then for 45 min at 0 C. The reaction mixture was cooled to -78 C. and the mixture of (S)-methylbenzylamine (5.7 mmol, 690 mg) and TEA (5.7 mmol, 0.8 mL) in dichloromethane (10 mL) was added. Stirring at -78 C. was continued for additional 20 min, then cooling bath was removed and the reaction mixture was stirred for 20 min at rt. Solvents were evaporated to dryness, and crude product was purified by LC chromatography (ISCO LC purification system) using hexanes:ethyl acetate gradient up to 50% ethyl acetate as eluent, to give 0.78 g of sulfonamide (A) (yield 65%).
With triethylamine; In dichloromethane; at -78 - 20℃; for 2.16667h; Scheme 1; Methods B and C; Choroethylsulfonyl chloride (3.4 g, 0.02 mol) was dissolved in dichloromethane (100 ml_) and cooled to -780C under nitrogen. Triethylamine (2.12 g, 1 eq) was added and the reaction was stirred at -780C for 10 minutes. The reaction mixture was warmed to room temperature and stirred for 2 hours. Bis-4-methoxydibenzyl- amine.HCI (6 g, 0.02 mol) was added, followed by triethylamine (4.24 g, 2 eq) and the mixture was stirred at room temperature for 2 hours. The reaction mixture was diluted with dichloromethane (100 ml_) and washed with 10% HCI and brine. The solvent was removed in vacuo and the product was isolated by silica gel chromatography using a gradient of 0-50% ethyl acetate/hexane mixture as eluent to afford 1.37 g of compound 2. 1H-NMR (CDCI3 400 MHz) delta 7.25 (d, 4H), 6.87 (d, 4H), 6.26 (m, 2H), 5.86 (d, 1 H), 4.19 (s, 4H)1 3.81 (s, 6H).
With triethylamine; In diethyl ether; at -24 - 20℃; for 2h;CCl4-dry ice bath; A solution of TEA (7.67 mL, 55.0 mmol) in Et2O (50 ml) was added to a solution of 2-chloroethanesulfonyl chloride (5.22 mL, 50 mmol) in Et2O (100 ml) at -24 C. (CCl4-dry ice bath) and the mixture was stirred and allowed to warm to rt over 2 h. The reaction mixture was filtered to remove a white precipitate and the filtrate was concentrated (20 mL of volume). NH3 was bubbled into the solution of ethenesulfonyl chloride (1.266 g, 10.00 mmol) in Et2O (20 mL) for 10 min and the white precipitate was removed by filtration. The filtrate was concentrated to yield ethenesulfonamide (180 mg, 1.680 mmol, 16.80% yield) as a colorless gel which was used without further purification. 1H NMR (300 MHz, CD3OD) delta ppm 6.80 (dd, J=16.5, 9.9 Hz, 1H), 6.16 (d, J=16.5 Hz, 1H), 5.87 (dd, J=9.9 Hz, 1H). LC-MS retention time 0.17 min; m/z 108 (MH+). LC data was recorded on a Shimadzu LC-10AS liquid chromatograph equipped with a Phenomenex-Luna 10 u C18 4.6×50 mm column using a SPD-10AV UV-Vis detector at a detector wave length of 220 nM. The elution conditions employed a flow rate of 5 ml/min, a gradient of 100% solvent A/0% solvent B to 0% solvent A/100% solvent B, a gradient time of 2 min, a hold time of 1 min, and an analysis time of 5 min where solvent A was 10% MeOH/90% H2O/0.1% trifluoroacetic acid and solvent B was 10% H2O/90% MeOH/0.1% trifluoroacetic acid. MS data was determined using a Micromass Platform for LC in electrospray mode.
With pyridine; In dichloromethane; at -78℃; for 0.333333h; To a solution of 2-chioroethanesulfonyl chloride (0.64 mL, 6.1 mmol) inDCM (10 mL) was added pyridine (0.97 g, 12.2 mmol) at -78C and the resulting mixture wasstirred at the same temperature for 20 mm. The reaction was warmed to room temperature while stirring and stirred for another 20 mm at the same temperature.

  • 14
  • [ 6608-47-5 ]
  • [ 542-92-7 ]
  • 5-norbornene-2-sulfonyl chloride [ No CAS ]
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