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

• ChemBase ID: 228574
• Molecular Formular: C16H16ClNO6S
• Molecular Mass: 385.81934
• Monoisotopic Mass: 385.03868592
• SMILES: S(=O)(=O)(Nc1cc(c(cc1OC)OC)Cl)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: COc1cc(OC)c(cc1NS(=O)(=O)c1ccc(c(c1)C(=O)O)C)Cl
• InChI: InChI=1S/C16H16ClNO6S/c1-9-4-5-10(6-11(9)16(19)20)25(21,22)18-13-7-12(17)14(23-2)8-15(13)24-3/h4-8,18H,1-3H3,(H,19,20)
• InChIKey: SAISACWFXXLVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02712876
• PubChem SID: 164284484
• PubChem CID: 2330617

CALCULATED PROPERTIES

• Acid pKa: 3.6247041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0427204
• LogD (pH = 7.4): -0.7236629
• Log P: 2.9206176
• Molar Refractivity: 92.9188 cm^3
• Polarizability: 36.348057 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.472

Product Information

• Purity: 95%