1,3-thiazole-2-sulfonyl chloride

• ChemBase ID: 178521
• Molecular Formular: C3H2ClNO2S2
• Molecular Mass: 183.63648
• Monoisotopic Mass: 182.92154799
• SMILES: c1sc(nc1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1nccs1
• InChI: InChI=1S/C3H2ClNO2S2/c4-9(6,7)3-5-1-2-8-3/h1-2H
• InChIKey: HYJQWMUBCRPGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-2-sulfonyl chloride
• IUPAC Traditional name: 1,3-thiazole-2-sulfonyl chloride
• Synonyms: 1,3-Thiazole-2-sulfonyl Chloride; 2-Thiazolesulfonyl Chloride

Database IDs

• CAS Number: 100481-09-2
• PubChem SID: 164234431
• PubChem CID: 11579235

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2625916
• LogD (pH = 7.4): 1.2625916
• Log P: 1.2625916
• Molar Refractivity: 34.9339 cm^3
• Polarizability: 14.46733 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -86?C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T344225

Used for preparation of substituted thiazolesulfonamides as antiglaucoma agents.

REFERENCES

• Boie, Y., et al.: Eur. J. Pharmacol., 340, 227 (1997)
• Boyer, F., et al.: J. Med. Chem., 43, 843 (1997)
• Lipinski, C., et al.: J. Pharmacol. Toxicol. Methods, 44, 235 (1997)
• Kimura, M., et al.: Endocrinology, 142, 4428 (1997)