3-(thiophene-2-sulfonamido)benzoic acid

• ChemBase ID: 259248
• Molecular Formular: C11H9NO4S2
• Molecular Mass: 283.32346
• Monoisotopic Mass: 282.99729977
• SMILES: S(=O)(=O)(c1sccc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C11H9NO4S2/c13-11(14)8-3-1-4-9(7-8)12-18(15,16)10-5-2-6-17-10/h1-7,12H,(H,13,14)
• InChIKey: HGLIUHOTRGFJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophene-2-sulfonamido)benzoic acid
• IUPAC Traditional name: 3-(thiophene-2-sulfonamido)benzoic acid
• Synonyms: 3-(thiophene-2-sulfonamido)benzoic acid

Database IDs

• MDL Number: MFCD00741837
• PubChem SID: 164315158
• PubChem CID: 800088

CALCULATED PROPERTIES

• Acid pKa: 3.9631047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46536508
• LogD (pH = 7.4): -1.8361135
• Log P: 2.0649319
• Molar Refractivity: 66.4121 cm^3
• Polarizability: 26.319645 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.266

Product Information

• Purity: 95%