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

• ChemBase ID: 230964
• Molecular Formular: C16H16ClNO7S
• Molecular Mass: 401.81874
• Monoisotopic Mass: 401.03360054
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Nc1cc(c(cc1OC)OC)Cl
• Canonical SMILES: COc1cc(OC)c(cc1NS(=O)(=O)c1cc(ccc1OC)C(=O)O)Cl
• InChI: InChI=1S/C16H16ClNO7S/c1-23-12-5-4-9(16(19)20)6-15(12)26(21,22)18-11-7-10(17)13(24-2)8-14(11)25-3/h4-8,18H,1-3H3,(H,19,20)
• InChIKey: UQKBDISMDAOVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03953974
• PubChem SID: 164286874
• PubChem CID: 2387069

CALCULATED PROPERTIES

• Acid pKa: 4.0538797
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.75644517
• LogD (pH = 7.4): -1.5208893
• Log P: 2.2495248
• Molar Refractivity: 94.3408 cm^3
• Polarizability: 37.154892 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 235°C
• Hydrophobicity(logP): 2.834

Product Information

• Purity: 95%