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

• ChemBase ID: 228551
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C15H15NO5S/c1-10-7-8-11(9-12(10)15(17)18)22(19,20)16-13-5-3-4-6-14(13)21-2/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: XIZMIRRBYQPDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02707906
• PubChem SID: 164284461
• PubChem CID: 2322429

CALCULATED PROPERTIES

• Acid pKa: 3.6246884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5955513
• LogD (pH = 7.4): -1.1922494
• Log P: 2.474244
• Molar Refractivity: 81.6508 cm^3
• Polarizability: 31.853302 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%