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

• ChemBase ID: 228607
• Molecular Formular: C16H16ClNO6S
• Molecular Mass: 385.81934
• Monoisotopic Mass: 385.03868592
• SMILES: S(=O)(=O)(N(c1cc(c(cc1OC)OC)Cl)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1cc(OC)c(cc1N(S(=O)(=O)c1cccc(c1)C(=O)O)C)Cl
• InChI: InChI=1S/C16H16ClNO6S/c1-18(13-8-12(17)14(23-2)9-15(13)24-3)25(21,22)11-6-4-5-10(7-11)16(19)20/h4-9H,1-3H3,(H,19,20)
• InChIKey: XVYFYSPBGXWZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147393
• PubChem SID: 164284517
• PubChem CID: 2362564

CALCULATED PROPERTIES

• Acid pKa: 3.7427726
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.873391
• LogD (pH = 7.4): -0.65685976
• Log P: 2.6308722
• Molar Refractivity: 92.7743 cm^3
• Polarizability: 36.418385 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 3.257

Product Information

• Purity: 95%