4-(4-acetamidobenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 122691
• Molecular Formular: C16H16N2O5S
• Molecular Mass: 348.37364
• Monoisotopic Mass: 348.07799262
• SMILES: S(=O)(=O)(NCc1ccc(C(=O)O)cc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H16N2O5S/c1-11(19)18-14-6-8-15(9-7-14)24(22,23)17-10-12-2-4-13(5-3-12)16(20)21/h2-9,17H,10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: HZDGWUPMRIQILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetamidobenzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(4-acetamidobenzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-((4-acetamidophenylsulfonamido)methyl)benzoic acid; 4-[({[4-(acetylamino)phenyl]sulfonyl}amino)methyl]benzoic acid

Database IDs

• MDL Number: MFCD03830496
• PubChem SID: 162217044
• PubChem CID: 774156

CALCULATED PROPERTIES

• Acid pKa: 4.065122
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.024356125
• LogD (pH = 7.4): -1.6984125
• Log P: 1.422719
• Molar Refractivity: 89.8444 cm^3
• Polarizability: 34.30658 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%