2-(3,4-dichlorophenyl)-5-(methylsulfamoyl)benzoic acid

• ChemBase ID: 260009
• Molecular Formular: C14H11Cl2NO4S
• Molecular Mass: 360.21244
• Monoisotopic Mass: 358.9785842
• SMILES: S(=O)(=O)(c1cc(c(c2cc(c(cc2)Cl)Cl)cc1)C(=O)O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C(=O)O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H11Cl2NO4S/c1-17-22(20,21)9-3-4-10(11(7-9)14(18)19)8-2-5-12(15)13(16)6-8/h2-7,17H,1H3,(H,18,19)
• InChIKey: NJKQAWFSSKIGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-5-(methylsulfamoyl)benzoic acid
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-5-(methylsulfamoyl)benzoic acid
• Synonyms: 2-(3,4-dichlorophenyl)-5-(methylsulfamoyl)benzoic acid

Database IDs

• MDL Number: MFCD09042489
• PubChem SID: 164315919
• PubChem CID: 16768877

CALCULATED PROPERTIES

• Acid pKa: 3.3582435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1883962
• LogD (pH = 7.4): -0.09782792
• Log P: 3.3158503
• Molar Refractivity: 85.1146 cm^3
• Polarizability: 34.55377 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 3.452

Product Information

• Purity: 95%