3-[(2,4-dimethylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228416
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1ccc(c(c1)C)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H15NO4S/c1-10-6-7-14(11(2)8-10)16-21(19,20)13-5-3-4-12(9-13)15(17)18/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: GZLDBGHYWJNKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dimethylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2,4-dimethylphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(2,4-Dimethyl-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02697537
• PubChem SID: 164284326
• PubChem CID: 2308189

CALCULATED PROPERTIES

• Acid pKa: 3.7436447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3876921
• LogD (pH = 7.4): -0.21748154
• Log P: 3.1453369
• Molar Refractivity: 80.2288 cm^3
• Polarizability: 31.066622 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%