4-[(4-methylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228439
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H13NO4S/c1-10-2-6-12(7-3-10)15-20(18,19)13-8-4-11(5-9-13)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: NWOOPPFGYBXGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(4-methylphenyl)sulfamoyl]benzoic acid
• Synonyms: 4-p-Tolylsulfamoyl-benzoic acid

Database IDs

• MDL Number: MFCD03147233
• PubChem SID: 164284349
• PubChem CID: 2403526

CALCULATED PROPERTIES

• Acid pKa: 3.528735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66728854
• LogD (pH = 7.4): -0.7896053
• Log P: 2.6319153
• Molar Refractivity: 75.1876 cm^3
• Polarizability: 29.307878 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 3.29

Product Information

• Purity: 95%