5-[(4-chlorophenyl)sulfanyl]thiophene-2-sulfonamide

• ChemBase ID: 82617
• Molecular Formular: C10H8ClNO2S3
• Molecular Mass: 305.82402
• Monoisotopic Mass: 304.94056918
• SMILES: S(=O)(=O)(c1ccc(s1)Sc1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)Sc1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C10H8ClNO2S3/c11-7-1-3-8(4-2-7)15-9-5-6-10(16-9)17(12,13)14/h1-6H,(H2,12,13,14)
• InChIKey: ZXYFCDGJGFCATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)sulfanyl]thiophene-2-sulfonamide
• IUPAC Traditional name: 5-[(4-chlorophenyl)sulfanyl]thiophene-2-sulfonamide
• Synonyms: 5-[(4-Chlorophenyl)thio]thiophene-2-sulphonamide

Database IDs

• CAS Number: 63031-81-2
• MDL Number: MFCD00084975
• PubChem SID: 162069736
• PubChem CID: 2778842

CALCULATED PROPERTIES

• Acid pKa: 8.797053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4843106
• LogD (pH = 7.4): 3.4694178
• Log P: 3.4845047
• Molar Refractivity: 71.1304 cm^3
• Polarizability: 28.878464 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant