3-(benzylsulfamoyl)-4-methylbenzoic acid

• ChemBase ID: 248928
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)NCc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C15H15NO4S/c1-11-7-8-13(15(17)18)9-14(11)21(19,20)16-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,17,18)
• InChIKey: CCEGNRQMNOCQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfamoyl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(benzylsulfamoyl)-4-methylbenzoic acid
• Synonyms: 3-[(benzylamino)sulfonyl]-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD00997961
• PubChem SID: 164304838
• PubChem CID: 4962162

CALCULATED PROPERTIES

• Acid pKa: 3.9753034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1652193
• LogD (pH = 7.4): -0.4750137
• Log P: 2.69843
• Molar Refractivity: 80.0226 cm^3
• Polarizability: 31.147188 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.399

Product Information

• Purity: 95%