2-(hydroxymethyl)thiophene-3-sulfonamide

• ChemBase ID: 34271
• Molecular Formular: C5H7NO3S2
• Molecular Mass: 193.24398
• Monoisotopic Mass: 192.98673509
• SMILES: S(=O)(=O)(c1c(scc1)CO)N
• Canonical SMILES: OCc1sccc1S(=O)(=O)N
• InChI: InChI=1S/C5H7NO3S2/c6-11(8,9)5-1-2-10-4(5)3-7/h1-2,7H,3H2,(H2,6,8,9)
• InChIKey: OODNYCRFXITGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)thiophene-3-sulfonamide
• IUPAC Traditional name: 2-(hydroxymethyl)thiophene-3-sulfonamide
• Synonyms: 2-(Hydroxymethyl)thiophene-3-sulfonamide

Database IDs

• MDL Number: MFCD08695562
• PubChem SID: 160997578
• PubChem CID: 14254937

CALCULATED PROPERTIES

• Acid pKa: 9.366374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27524415
• LogD (pH = 7.4): -0.27932444
• Log P: -0.2751918
• Molar Refractivity: 41.9217 cm^3
• Polarizability: 16.916014 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false