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

• ChemBase ID: 228716
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(Nc1c(c(ccc1)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C15H15NO4S/c1-10-4-3-5-14(11(10)2)16-21(19,20)13-8-6-12(7-9-13)15(17)18/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: UMBQCIPJSTZQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03651687
• PubChem SID: 164284626
• PubChem CID: 2363808

CALCULATED PROPERTIES

• Acid pKa: 3.528674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1805183
• LogD (pH = 7.4): -0.28664914
• Log P: 3.1453369
• Molar Refractivity: 80.2288 cm^3
• Polarizability: 31.06779 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.179

Product Information

• Purity: 95%