3-(4-acetamidobenzenesulfonyl)propanoic acid

• ChemBase ID: 10797
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: c1c(ccc(c1)S(=O)(=O)CCC(=O)O)NC(=O)C
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C11H13NO5S/c1-8(13)12-9-2-4-10(5-3-9)18(16,17)7-6-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: OHZRFPJQOHWDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetamidobenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(4-acetamidobenzenesulfonyl)propanoic acid
• Synonyms: 3-(4-Acetylaminobenzenesulfonyl)propionic acid

Database IDs

• CAS Number: 300670-60-4
• MDL Number: MFCD00222694
• PubChem SID: 160974104
• PubChem CID: 3090413

CALCULATED PROPERTIES

• Acid pKa: 3.2768111
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2863882
• LogD (pH = 7.4): -3.51246
• Log P: -0.08155001
• Molar Refractivity: 65.6256 cm^3
• Polarizability: 25.50918 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false