4-[(2-methoxyphenyl)(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 228604
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(N(c1c(OC)cccc1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccccc1N(S(=O)(=O)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C15H15NO5S/c1-16(13-5-3-4-6-14(13)21-2)22(19,20)12-9-7-11(8-10-12)15(17)18/h3-10H,1-2H3,(H,17,18)
• InChIKey: WHFXZFJUARIBKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyphenyl)(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(2-methoxyphenyl)(methyl)sulfamoyl]benzoic acid
• Synonyms: 4-[(2-Methoxy-phenyl)-methyl-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03147379
• PubChem SID: 164284514
• PubChem CID: 2360199

CALCULATED PROPERTIES

• Acid pKa: 3.5240858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2159917
• LogD (pH = 7.4): -1.1835529
• Log P: 2.1844988
• Molar Refractivity: 81.5063 cm^3
• Polarizability: 31.925669 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%