2-chloro-5-[(2-chlorophenyl)(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 228694
• Molecular Formular: C14H11Cl2NO4S
• Molecular Mass: 360.21244
• Monoisotopic Mass: 358.9785842
• SMILES: S(=O)(=O)(N(c1c(Cl)cccc1)C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: Clc1ccccc1N(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C14H11Cl2NO4S/c1-17(13-5-3-2-4-12(13)16)22(20,21)9-6-7-11(15)10(8-9)14(18)19/h2-8H,1H3,(H,18,19)
• InChIKey: FIJFJEMTLTXRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(2-chlorophenyl)(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(2-chlorophenyl)(methyl)sulfamoyl]benzoic acid
• Synonyms: 2-Chloro-5-[(2-chloro-phenyl)-methyl-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03476379
• PubChem SID: 164284604
• PubChem CID: 2346445

CALCULATED PROPERTIES

• Acid pKa: 2.739392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85718495
• LogD (pH = 7.4): 0.051760994
• Log P: 3.5502594
• Molar Refractivity: 84.6527 cm^3
• Polarizability: 33.26973 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.915

Product Information

• Purity: 95%