5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoic acid

• ChemBase ID: 228579
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C15H15NO5S/c1-10-3-8-13(9-14(10)15(17)18)22(19,20)16-11-4-6-12(21-2)7-5-11/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: ITRVSHJNWDCFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoic acid
• IUPAC Traditional name: 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoic acid
• Synonyms: 5-(4-Methoxy-phenylsulfamoyl)-2-methyl-benzoic acid

Database IDs

• MDL Number: MFCD02712079
• PubChem SID: 164284489
• PubChem CID: 851353

CALCULATED PROPERTIES

• Acid pKa: 3.624874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6022464
• LogD (pH = 7.4): -0.90980595
• Log P: 2.474244
• Molar Refractivity: 81.6508 cm^3
• Polarizability: 31.851158 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%