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

• ChemBase ID: 228588
• Molecular Formular: C15H12Cl3NO6S
• Molecular Mass: 440.68288
• Monoisotopic Mass: 438.94509115
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)Nc1cc(c(cc1OC)OC)Cl
• Canonical SMILES: COc1cc(OC)c(cc1NS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl)Cl
• InChI: InChI=1S/C15H12Cl3NO6S/c1-24-12-6-13(25-2)11(5-9(12)17)19-26(22,23)14-3-7(15(20)21)8(16)4-10(14)18/h3-6,19H,1-2H3,(H,20,21)
• InChIKey: GZRALVIQOKBQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725162
• PubChem SID: 164284498
• PubChem CID: 2368817

CALCULATED PROPERTIES

• Acid pKa: 2.7981656
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9423325
• LogD (pH = 7.4): -0.5178935
• Log P: 3.6152854
• Molar Refractivity: 97.4872 cm^3
• Polarizability: 38.57041 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.878

Product Information

• Purity: 95%