4-(4-acetylbenzenesulfonamido)benzoic acid

• ChemBase ID: 236183
• Molecular Formular: C15H13NO5S
• Molecular Mass: 319.33242
• Monoisotopic Mass: 319.05144352
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)O)cc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H13NO5S/c1-10(17)11-4-8-14(9-5-11)22(20,21)16-13-6-2-12(3-7-13)15(18)19/h2-9,16H,1H3,(H,18,19)
• InChIKey: RGXSXUSBUMPDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06342790
• PubChem SID: 164292093
• PubChem CID: 2081036

CALCULATED PROPERTIES

• Acid pKa: 4.4894094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.62496775
• LogD (pH = 7.4): -1.2511762
• Log P: 1.6761415
• Molar Refractivity: 80.5492 cm^3
• Polarizability: 31.30955 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.486

Product Information

• Purity: 95%