4-chloro-3-[(4-chlorophenyl)(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 228660
• Molecular Formular: C14H11Cl2NO4S
• Molecular Mass: 360.21244
• Monoisotopic Mass: 358.9785842
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)N(S(=O)(=O)c1cc(ccc1Cl)C(=O)O)C
• InChI: InChI=1S/C14H11Cl2NO4S/c1-17(11-5-3-10(15)4-6-11)22(20,21)13-8-9(14(18)19)2-7-12(13)16/h2-8H,1H3,(H,18,19)
• InChIKey: GLSBVSZRUWIUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152723
• PubChem SID: 164284570
• PubChem CID: 2345457

CALCULATED PROPERTIES

• Acid pKa: 3.7918198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8401628
• LogD (pH = 7.4): 0.28413934
• Log P: 3.5502594
• Molar Refractivity: 84.6527 cm^3
• Polarizability: 33.26016 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.045

Product Information

• Purity: 95%