3-(3-acetylbenzenesulfonamido)propanoic acid

• ChemBase ID: 231633
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: S(=O)(=O)(c1cc(C(=O)C)ccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C11H13NO5S/c1-8(13)9-3-2-4-10(7-9)18(16,17)12-6-5-11(14)15/h2-4,7,12H,5-6H2,1H3,(H,14,15)
• InChIKey: JWGFXWQQUMSYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(3-acetylbenzenesulfonamido)propanoic acid
• Synonyms: 3-(3-Acetyl-benzenesulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD03976172
• PubChem SID: 164287543
• PubChem CID: 2424055

CALCULATED PROPERTIES

• Acid pKa: 3.118933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2774754
• LogD (pH = 7.4): -3.384195
• Log P: 0.07559621
• Molar Refractivity: 64.2994 cm^3
• Polarizability: 25.500526 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.851

Product Information

• Purity: 95%