2-(4-fluorobenzenesulfonamido)propanoic acid

• ChemBase ID: 14743
• Molecular Formular: C9H10FNO4S
• Molecular Mass: 247.2434032
• Monoisotopic Mass: 247.03145703
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO4S/c1-6(9(12)13)11-16(14,15)8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)
• InChIKey: JOYNOYIEQOCUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonamido)propanoic acid
• Synonyms: N-(4-Fluorobenzenesulphonyl)alanine; 2-(4-Fluorobenzenesulphamido)propanoic acid; 2-{[(4-Fluorophenyl)sulfonyl]amino}propanoic acid; 2-(4-Fluoro-benzenesulfonylamino)-propionic acid

Database IDs

• CAS Number: 780-97-2
• MDL Number: MFCD00664348
• PubChem SID: 160978050
• PubChem CID: 2774751

CALCULATED PROPERTIES

• Acid pKa: 2.7762873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6690423
• LogD (pH = 7.4): -2.505153
• Log P: 0.99240214
• Molar Refractivity: 53.9075 cm^3
• Polarizability: 21.53257 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 121 °C; 163-165°C
• Partition Coefficient: 1.271

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%