2,4-dichloro-5-[(3-methylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228593
• Molecular Formular: C14H11Cl2NO4S
• Molecular Mass: 360.21244
• Monoisotopic Mass: 358.9785842
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C14H11Cl2NO4S/c1-8-3-2-4-9(5-8)17-22(20,21)13-6-10(14(18)19)11(15)7-12(13)16/h2-7,17H,1H3,(H,18,19)
• InChIKey: SCLMHOXYPVUESX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-[(3-methylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-[(3-methylphenyl)sulfamoyl]benzoic acid
• Synonyms: 2,4-Dichloro-5-m-tolylsulfamoyl-benzoic acid

Database IDs

• MDL Number: MFCD01176428
• PubChem SID: 164284503
• PubChem CID: 1341655

CALCULATED PROPERTIES

• Acid pKa: 2.7982764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1901151
• LogD (pH = 7.4): 0.0018396731
• Log P: 3.8400047
• Molar Refractivity: 84.7972 cm^3
• Polarizability: 33.229282 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 3.973

Product Information

• Purity: 95%