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

• ChemBase ID: 228575
• Molecular Formular: C15H14ClNO6S
• Molecular Mass: 371.79276
• Monoisotopic Mass: 371.02303585
• SMILES: S(=O)(=O)(Nc1cc(c(cc1OC)OC)Cl)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1cc(OC)c(cc1NS(=O)(=O)c1cccc(c1)C(=O)O)Cl
• InChI: InChI=1S/C15H14ClNO6S/c1-22-13-8-14(23-2)12(7-11(13)16)17-24(20,21)10-5-3-4-9(6-10)15(18)19/h3-8,17H,1-2H3,(H,18,19)
• InChIKey: RDZVOBQJNHOKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02712014
• PubChem SID: 164284485
• PubChem CID: 2329635

CALCULATED PROPERTIES

• Acid pKa: 3.7433763
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.64181536
• LogD (pH = 7.4): -1.2454091
• Log P: 2.407196
• Molar Refractivity: 87.8776 cm^3
• Polarizability: 34.596245 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.273

Product Information

• Purity: 95%