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

• ChemBase ID: 228572
• Molecular Formular: C16H16ClNO6S
• Molecular Mass: 385.81934
• Monoisotopic Mass: 385.03868592
• SMILES: S(=O)(=O)(Nc1cc(c(cc1OC)OC)Cl)c1cc(C(=O)O)ccc1C
• Canonical SMILES: COc1cc(OC)c(cc1NS(=O)(=O)c1cc(ccc1C)C(=O)O)Cl
• InChI: InChI=1S/C16H16ClNO6S/c1-9-4-5-10(16(19)20)6-15(9)25(21,22)18-12-7-11(17)13(23-2)8-14(12)24-3/h4-8,18H,1-3H3,(H,19,20)
• InChIKey: ZOFSVBFLCUNRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02712879
• PubChem SID: 164284482
• PubChem CID: 2330622

CALCULATED PROPERTIES

• Acid pKa: 3.9734867
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.378502
• LogD (pH = 7.4): -0.5848268
• Log P: 2.9206176
• Molar Refractivity: 92.9188 cm^3
• Polarizability: 36.348465 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.772

Product Information

• Purity: 95%