2-(4-acetylbenzenesulfonamido)propanoic acid

• ChemBase ID: 235573
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H13NO5S/c1-7(11(14)15)12-18(16,17)10-5-3-9(4-6-10)8(2)13/h3-7,12H,1-2H3,(H,14,15)
• InChIKey: QHENZMYFROYGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(4-acetylbenzenesulfonamido)propanoic acid
• Synonyms: 2-{[(4-acetylphenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06342738
• PubChem SID: 164291483
• PubChem CID: 3783106

CALCULATED PROPERTIES

• Acid pKa: 2.65735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3547125
• LogD (pH = 7.4): -3.097704
• Log P: 0.4073477
• Molar Refractivity: 64.0939 cm^3
• Polarizability: 25.500914 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.302

Product Information

• Purity: 95%