4-(4-acetylbenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 241493
• Molecular Formular: C16H15NO5S
• Molecular Mass: 333.359
• Monoisotopic Mass: 333.06709359
• SMILES: S(=O)(=O)(NCc1ccc(C(=O)O)cc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H15NO5S/c1-11(18)13-6-8-15(9-7-13)23(21,22)17-10-12-2-4-14(5-3-12)16(19)20/h2-9,17H,10H2,1H3,(H,19,20)
• InChIKey: VERLOXXTQVEGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetylbenzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(4-acetylbenzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-({[(4-acetylphenyl)sulfonyl]amino}methyl)benzoic acid

Database IDs

• MDL Number: MFCD06366262
• PubChem SID: 164297403
• PubChem CID: 2574830

CALCULATED PROPERTIES

• Acid pKa: 4.065122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29557082
• LogD (pH = 7.4): -1.3792827
• Log P: 1.7426562
• Molar Refractivity: 85.3842 cm^3
• Polarizability: 33.143707 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.516

Product Information

• Purity: 95%