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

• ChemBase ID: 228635
• Molecular Formular: C15H13Cl2NO6S
• Molecular Mass: 406.23782
• Monoisotopic Mass: 404.9840635
• SMILES: S(=O)(=O)(Nc1cc(c(cc1OC)OC)Cl)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: COc1cc(OC)c(cc1NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)Cl
• InChI: InChI=1S/C15H13Cl2NO6S/c1-23-13-7-14(24-2)12(6-11(13)17)18-25(21,22)8-3-4-10(16)9(5-8)15(19)20/h3-7,18H,1-2H3,(H,19,20)
• InChIKey: NPCYOHALOPYPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150785
• PubChem SID: 164284545
• PubChem CID: 2342179

CALCULATED PROPERTIES

• Acid pKa: 2.7401307
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3100608
• LogD (pH = 7.4): -0.86259127
• Log P: 3.0112407
• Molar Refractivity: 92.6824 cm^3
• Polarizability: 36.572563 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.445

Product Information

• Purity: 95%