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

• ChemBase ID: 228731
• Molecular Formular: C16H17NO7S
• Molecular Mass: 367.37368
• Monoisotopic Mass: 367.07257289
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)NS(=O)(=O)c1cc(ccc1OC)C(=O)O
• InChI: InChI=1S/C16H17NO7S/c1-22-12-7-11(8-13(9-12)23-2)17-25(20,21)15-6-10(16(18)19)4-5-14(15)24-3/h4-9,17H,1-3H3,(H,18,19)
• InChIKey: NLCBCHQEGYMYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655868
• PubChem SID: 164284641
• PubChem CID: 1242506

CALCULATED PROPERTIES

• Acid pKa: 4.055057
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.17242402
• LogD (pH = 7.4): -1.9780109
• Log P: 1.6454802
• Molar Refractivity: 89.536 cm^3
• Polarizability: 35.19701 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): 2.315

Product Information

• Purity: 95%