5-sulfamoylthiophene-3-carboxylic acid

• ChemBase ID: 251963
• Molecular Formular: C5H5NO4S2
• Molecular Mass: 207.2275
• Monoisotopic Mass: 206.96599965
• SMILES: S(=O)(=O)(c1cc(cs1)C(=O)O)N
• Canonical SMILES: OC(=O)c1csc(c1)S(=O)(=O)N
• InChI: InChI=1S/C5H5NO4S2/c6-12(9,10)4-1-3(2-11-4)5(7)8/h1-2H,(H,7,8)(H2,6,9,10)
• InChIKey: VCKKTGHTBOTFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfamoylthiophene-3-carboxylic acid
• IUPAC Traditional name: 5-sulfamoylthiophene-3-carboxylic acid
• Synonyms: 5-(aminosulfonyl)thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD07838462
• PubChem SID: 164307873
• PubChem CID: 8893231

CALCULATED PROPERTIES

• Acid pKa: 3.5123458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7966584
• LogD (pH = 7.4): -3.201545
• Log P: 0.18329743
• Molar Refractivity: 41.7378 cm^3
• Polarizability: 16.938143 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.205

Product Information

• Purity: 95%