4-chloro-3-[(3-chloro-4-methylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228471
• Molecular Formular: C14H11Cl2NO4S
• Molecular Mass: 360.21244
• Monoisotopic Mass: 358.9785842
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)Nc1ccc(c(c1)Cl)C)Cl
• InChI: InChI=1S/C14H11Cl2NO4S/c1-8-2-4-10(7-12(8)16)17-22(20,21)13-6-9(14(18)19)3-5-11(13)15/h2-7,17H,1H3,(H,18,19)
• InChIKey: NVBDESMQYRNCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(3-chloro-4-methylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(3-chloro-4-methylphenyl)sulfamoyl]benzoic acid
• Synonyms: 4-Chloro-3-(3-chloro-4-methyl-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02700604
• PubChem SID: 164284381
• PubChem CID: 3517367

CALCULATED PROPERTIES

• Acid pKa: 3.7923548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1231296
• LogD (pH = 7.4): 0.23893929
• Log P: 3.8400047
• Molar Refractivity: 84.7972 cm^3
• Polarizability: 33.196438 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.556

Product Information

• Purity: 95%