2-chloro-1,3-thiazole-5-sulfonamide

• ChemBase ID: 266458
• Molecular Formular: C3H3ClN2O2S2
• Molecular Mass: 198.65112
• Monoisotopic Mass: 197.93244703
• SMILES: c1(S(=O)(=O)N)sc(nc1)Cl
• Canonical SMILES: Clc1ncc(s1)S(=O)(=O)N
• InChI: InChI=1S/C3H3ClN2O2S2/c4-3-6-1-2(9-3)10(5,7)8/h1H,(H2,5,7,8)
• InChIKey: UHNIBSBQJZVNAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-thiazole-5-sulfonamide
• IUPAC Traditional name: 2-chloro-1,3-thiazole-5-sulfonamide
• Synonyms: 2-chloro-1,3-thiazole-5-sulfonamide

Database IDs

• MDL Number: MFCD12174328
• PubChem SID: 164322368
• PubChem CID: 22019518

CALCULATED PROPERTIES

• Acid pKa: 7.5853605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31493294
• LogD (pH = 7.4): 0.1310893
• Log P: 0.31807968
• Molar Refractivity: 37.6101 cm^3
• Polarizability: 15.733044 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.329

Product Information

• Purity: 95%