2-chloro-1,3-thiazole-5-sulfonyl chloride

• ChemBase ID: 254492
• Molecular Formular: C3HCl2NO2S2
• Molecular Mass: 218.08154
• Monoisotopic Mass: 216.88257564
• SMILES: c1(S(=O)(=O)Cl)sc(nc1)Cl
• Canonical SMILES: Clc1ncc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C3HCl2NO2S2/c4-3-6-1-2(9-3)10(5,7)8/h1H
• InChIKey: QQXPCBIWAJSOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 2-Chlorothiazole-5-sulfonyl chloride; 2-chloro-1,3-thiazole-5-sulfonyl chloride

Database IDs

• CAS Number: 88917-11-7
• MDL Number: MFCD09742125
• PubChem SID: 164310402
• PubChem CID: 16228943

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6583519
• LogD (pH = 7.4): 1.6583519
• Log P: 1.6583519
• Molar Refractivity: 39.6464 cm^3
• Polarizability: 16.570848 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.724

Product Information

• Purity: 95%; 95+%