4-(4-acetylbenzenesulfonamido)butanoic acid

• ChemBase ID: 235354
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(c1ccc(C(=O)C)cc1)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H15NO5S/c1-9(14)10-4-6-11(7-5-10)19(17,18)13-8-2-3-12(15)16/h4-7,13H,2-3,8H2,1H3,(H,15,16)
• InChIKey: QYJIZVUMMYPPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06340089
• PubChem SID: 164291264
• PubChem CID: 2125332

CALCULATED PROPERTIES

• Acid pKa: 3.2990165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8195481
• LogD (pH = 7.4): -3.0634096
• Log P: 0.36425743
• Molar Refractivity: 69.0544 cm^3
• Polarizability: 27.323679 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%