3-benzenesulfonamidobenzoic acid

• ChemBase ID: 232792
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: S(=O)(=O)(Nc1cc(C(=O)O)ccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H11NO4S/c15-13(16)10-5-4-6-11(9-10)14-19(17,18)12-7-2-1-3-8-12/h1-9,14H,(H,15,16)
• InChIKey: RELBUFSHELNQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzenesulfonamidobenzoic acid
• IUPAC Traditional name: 3-benzenesulfonamidobenzoic acid
• Synonyms: 3-[(phenylsulfonyl)amino]benzoic acid

Database IDs

• CAS Number: 28547-15-1
• MDL Number: MFCD00531524
• PubChem SID: 164288702
• PubChem CID: 792201

CALCULATED PROPERTIES

• Acid pKa: 3.9658523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.574718
• LogD (pH = 7.4): -1.165396
• Log P: 2.118494
• Molar Refractivity: 70.1464 cm^3
• Polarizability: 27.549316 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.547

Product Information

• Purity: 95%