4-[methyl(phenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228493
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: S(=O)(=O)(N(c1ccccc1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H13NO4S/c1-15(12-5-3-2-4-6-12)20(18,19)13-9-7-11(8-10-13)14(16)17/h2-10H,1H3,(H,16,17)
• InChIKey: USOAJBIMCUIRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[methyl(phenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[methyl(phenyl)sulfamoyl]benzoic acid
• Synonyms: 4-(Methyl-phenyl-sulfamoyl)-benzoic acid

Database IDs

• CAS Number: 54838-78-7
• MDL Number: MFCD02250185
• PubChem SID: 164284403
• PubChem CID: 2377201

CALCULATED PROPERTIES

• Acid pKa: 3.5246203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37417746
• LogD (pH = 7.4): -1.0257156
• Log P: 2.34217
• Molar Refractivity: 75.0431 cm^3
• Polarizability: 29.38233 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.714

Product Information

• Purity: 95%