3-chloropropane-1-sulfonyl chloride

• ChemBase ID: 90046
• Molecular Formular: C3H6Cl2O2S
• Molecular Mass: 177.04954
• Monoisotopic Mass: 175.94655579
• SMILES: S(=O)(=O)(CCCCl)Cl
• Canonical SMILES: ClCCCS(=O)(=O)Cl
• InChI: InChI=1S/C3H6Cl2O2S/c4-2-1-3-8(5,6)7/h1-3H2
• InChIKey: GPKDGVXBXQTHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropropane-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloropropane-1-sulfonyl chloride
• Synonyms: 3-Chloropropylsulfonyl chloride; 3-Chloropropanesulfonylchloride; 1-Chloro-3-propanesulfonyl Chloride; NSC 93777; γ-Chloropropanesulfonyl Chloride; 3-Chloropropanesulfonyl Chloride; 3-Chloropropanesulfonyl chloride; 3-Chloropropanesulphonyl chloride 97%; 3-Chloropropanesulfonyl chloride; 3-Chloropropane-1-sulfonyl chloride; 3-氯丙烷磺酰氯

Database IDs

• CAS Number: 1633-82-5
• EC Number: 216-646-3
• MDL Number: MFCD00007463
• Beilstein Number: 1754119
• PubChem SID: 162076901; 24847653
• PubChem CID: 15410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68166155
• LogD (pH = 7.4): 0.68166155
• Log P: 0.68166155
• Molar Refractivity: 34.4357 cm^3
• Polarizability: 14.392434 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Yellow Oil
• Boiling Point: 70 °C/0.5 mmHg(lit.); 70°C/0.5mm; 70°C/0.5mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.456; 1.456 g/mL at 25 °C(lit.)
• Refractive Index: 1.49; 1.4900; n20/D 1.489(lit.); n20/D 1.491

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS: TZ6670000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ≥98.0% (AT); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: Cl(CH2)3SO2Cl

DETAILS

Sigma Aldrich - 125199

Application
Generation and trapping of the derived sulfene with imines and glyoxylates in the presence of chinchona alkaloids provide chiral sultams1 and sultones.2
Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - C379685

Intermediate used in the preparation of many enzymatic inhibitors

REFERENCES

• Altmann, E., et al.: J. Med. Chem., 47, 5833 (2004)
• Kunz, R., et al.: J. Biol. Chem., 281, 34663 (2004)
• Teno, N., et al.: Bioorg. Med. Chem. Lett., 18, 2599 (2004)