5-[(2-methoxyphenyl)(methyl)sulfamoyl]-2-methylbenzoic acid

• ChemBase ID: 228603
• Molecular Formular: C16H17NO5S
• Molecular Mass: 335.37488
• Monoisotopic Mass: 335.08274365
• SMILES: S(=O)(=O)(N(c1c(OC)cccc1)C)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: COc1ccccc1N(S(=O)(=O)c1ccc(c(c1)C(=O)O)C)C
• InChI: InChI=1S/C16H17NO5S/c1-11-8-9-12(10-13(11)16(18)19)23(20,21)17(2)14-6-4-5-7-15(14)22-3/h4-10H,1-3H3,(H,18,19)
• InChIKey: VFXOEAGOHDEMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methoxyphenyl)(methyl)sulfamoyl]-2-methylbenzoic acid
• IUPAC Traditional name: 5-[(2-methoxyphenyl)(methyl)sulfamoyl]-2-methylbenzoic acid
• Synonyms: 5-[(2-Methoxy-phenyl)-methyl-sulfamoyl]-2-methyl-benzoic acid

Database IDs

• MDL Number: MFCD02725171
• PubChem SID: 164284513
• PubChem CID: 2368838

CALCULATED PROPERTIES

• Acid pKa: 3.6240544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8257726
• LogD (pH = 7.4): -0.6365732
• Log P: 2.69792
• Molar Refractivity: 86.5475 cm^3
• Polarizability: 33.683926 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.866

Product Information

• Purity: 95%