4-(4-methylbenzenesulfonamido)benzoic acid

• ChemBase ID: 292156
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: O=C(O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H13NO4S/c1-10-2-8-13(9-3-10)20(18,19)15-12-6-4-11(5-7-12)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: ZEUVKKKFDVRMIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(4-methylbenzenesulfonamido)benzoic acid
• Synonyms: 4-(4-Methylphenylsulfonamido)benzoic acid

Database IDs

• CAS Number: 37028-85-6
• PubChem SID: 180677687
• PubChem CID: 561385

CALCULATED PROPERTIES

• Acid pKa: 4.4897385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5819291
• LogD (pH = 7.4): -0.23464203
• Log P: 2.6319153
• Molar Refractivity: 75.1876 cm^3
• Polarizability: 29.307285 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%