2-(4-phenylbenzenesulfonamido)acetic acid

• ChemBase ID: 14756
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: c1(S(=O)(=O)NCC(=O)O)ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H13NO4S/c16-14(17)10-15-20(18,19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)
• InChIKey: ZIAFXLGSGMQYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-phenylbenzenesulfonamidoacetic acid
• Synonyms: (Biphenyl-4-sulfonylamino)-acetic acid

Database IDs

• MDL Number: MFCD03876460
• PubChem SID: 160978063
• PubChem CID: 893637

CALCULATED PROPERTIES

• Acid pKa: 3.103777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4389758
• LogD (pH = 7.4): -1.5333531
• Log P: 1.9281613
• Molar Refractivity: 74.3334 cm^3
• Polarizability: 30.737185 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false