4-(thiophene-2-sulfonamido)benzoic acid

• ChemBase ID: 13988
• Molecular Formular: C11H9NO4S2
• Molecular Mass: 283.32346
• Monoisotopic Mass: 282.99729977
• SMILES: c1(S(=O)(=O)Nc2ccc(cc2)C(=O)O)cccs1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C11H9NO4S2/c13-11(14)8-3-5-9(6-4-8)12-18(15,16)10-2-1-7-17-10/h1-7,12H,(H,13,14)
• InChIKey: VWLSKCBAWSAIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophene-2-sulfonamido)benzoic acid
• IUPAC Traditional name: 4-(thiophene-2-sulfonamido)benzoic acid
• Synonyms: 4-(Thiophene-2-sulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD00493010
• PubChem SID: 160977295
• PubChem CID: 873172

CALCULATED PROPERTIES

• Acid pKa: 4.4772224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96420527
• LogD (pH = 7.4): -1.3585486
• Log P: 2.0649319
• Molar Refractivity: 66.4121 cm^3
• Polarizability: 26.319195 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Partition Coefficient: 1.845
• Hydrophobicity(logP): 2.321

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%