3-phenylmethanesulfonamidobenzoic acid

• ChemBase ID: 260254
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: S(=O)(=O)(Nc1cc(C(=O)O)ccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C14H13NO4S/c16-14(17)12-7-4-8-13(9-12)15-20(18,19)10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)
• InChIKey: QIKUOKKSPSEHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylmethanesulfonamidobenzoic acid
• IUPAC Traditional name: 3-phenylmethanesulfonamidobenzoic acid
• Synonyms: 3-(phenylmethanesulfonamido)benzoic acid

Database IDs

• MDL Number: MFCD09729465
• PubChem SID: 164316164
• PubChem CID: 8512303

CALCULATED PROPERTIES

• Acid pKa: 3.9672012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33963662
• LogD (pH = 7.4): -1.2974147
• Log P: 1.8806303
• Molar Refractivity: 74.7338 cm^3
• Polarizability: 29.416794 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%