4-chloro-3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228681
• Molecular Formular: C15H13Cl2NO6S
• Molecular Mass: 406.23782
• Monoisotopic Mass: 404.9840635
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1cc(c(cc1OC)OC)Cl
• Canonical SMILES: COc1cc(OC)c(cc1NS(=O)(=O)c1cc(ccc1Cl)C(=O)O)Cl
• InChI: InChI=1S/C15H13Cl2NO6S/c1-23-12-7-13(24-2)11(6-10(12)17)18-25(21,22)14-5-8(15(19)20)3-4-9(14)16/h3-7,18H,1-2H3,(H,19,20)
• InChIKey: BIUWYBFALMYJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 4-Chloro-3-(5-chloro-2,4-dimethoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03152801
• PubChem SID: 164284591
• PubChem CID: 2345535

CALCULATED PROPERTIES

• Acid pKa: 3.7915971
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.271064
• LogD (pH = 7.4): -0.87489116
• Log P: 3.0112407
• Molar Refractivity: 92.6824 cm^3
• Polarizability: 36.579758 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.745

Product Information

• Purity: 95%