2-[methyl(phenyl)sulfamoyl]benzoic acid

• ChemBase ID: 234270
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)N(c1ccccc1)C
• Canonical SMILES: OC(=O)c1ccccc1S(=O)(=O)N(c1ccccc1)C
• InChI: InChI=1S/C14H13NO4S/c1-15(11-7-3-2-4-8-11)20(18,19)13-10-6-5-9-12(13)14(16)17/h2-10H,1H3,(H,16,17)
• InChIKey: MWTSGTPAIDQPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(phenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-[methyl(phenyl)sulfamoyl]benzoic acid
• Synonyms: 2-{[methyl(phenyl)amino]sulfonyl}benzoic acid

Database IDs

• CAS Number: 26638-45-9
• MDL Number: MFCD06357419
• PubChem SID: 164290180
• PubChem CID: 5016325

CALCULATED PROPERTIES

• Acid pKa: 2.1494367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78786117
• LogD (pH = 7.4): -1.1791229
• Log P: 2.34217
• Molar Refractivity: 75.0431 cm^3
• Polarizability: 29.385447 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.714

Product Information

• Purity: 95%