4-[3-(thiophene-2-sulfonyl)propanamido]benzoic acid

• ChemBase ID: 35041
• Molecular Formular: C14H13NO5S2
• Molecular Mass: 339.38672
• Monoisotopic Mass: 339.02351452
• SMILES: S(=O)(=O)(c1sccc1)CCC(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CCS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H13NO5S2/c16-12(7-9-22(19,20)13-2-1-8-21-13)15-11-5-3-10(4-6-11)14(17)18/h1-6,8H,7,9H2,(H,15,16)(H,17,18)
• InChIKey: XEIISVMKTICAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(thiophene-2-sulfonyl)propanamido]benzoic acid
• IUPAC Traditional name: 4-[3-(thiophene-2-sulfonyl)propanamido]benzoic acid
• Synonyms: 4-{[3-(Thien-2-ylsulfonyl)propanoyl]amino}-benzoic acid

Database IDs

• MDL Number: MFCD12027214
• PubChem SID: 160998348
• PubChem CID: 3423237

CALCULATED PROPERTIES

• Acid pKa: 4.160396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36282632
• LogD (pH = 7.4): -1.3409462
• Log P: 1.7190623
• Molar Refractivity: 82.5618 cm^3
• Polarizability: 31.925846 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false