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

• ChemBase ID: 228732
• Molecular Formular: C16H17NO7S
• Molecular Mass: 367.37368
• Monoisotopic Mass: 367.07257289
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NS(=O)(=O)c1cc(ccc1OC)C(=O)O
• InChI: InChI=1S/C16H17NO7S/c1-22-11-5-6-12(14(9-11)24-3)17-25(20,21)15-8-10(16(18)19)4-7-13(15)23-2/h4-9,17H,1-3H3,(H,18,19)
• InChIKey: XUYMOMCZANCCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655871
• PubChem SID: 164284642
• PubChem CID: 1242509

CALCULATED PROPERTIES

• Acid pKa: 4.0542254
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.15846516
• LogD (pH = 7.4): -2.0931659
• Log P: 1.6454802
• Molar Refractivity: 89.536 cm^3
• Polarizability: 35.197205 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.315

Product Information

• Purity: 95%