5-(benzylsulfamoyl)-2-methylbenzoic acid

• ChemBase ID: 233822
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NCc1ccccc1
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H15NO4S/c1-11-7-8-13(9-14(11)15(17)18)21(19,20)16-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,17,18)
• InChIKey: PNLYHBJRTHVJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzylsulfamoyl)-2-methylbenzoic acid
• IUPAC Traditional name: 5-(benzylsulfamoyl)-2-methylbenzoic acid
• Synonyms: 5-[(benzylamino)sulfonyl]-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD05262957
• PubChem SID: 164289732
• PubChem CID: 2113050

CALCULATED PROPERTIES

• Acid pKa: 3.6263394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82848364
• LogD (pH = 7.4): -0.63560295
• Log P: 2.69843
• Molar Refractivity: 80.0226 cm^3
• Polarizability: 31.146765 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.099

Product Information

• Purity: 95%