3-carbamoyl-2-(2-fluorobenzenesulfonamido)propanoic acid

• ChemBase ID: 268322
• Molecular Formular: C10H11FN2O5S
• Molecular Mass: 290.2681432
• Monoisotopic Mass: 290.03727068
• SMILES: S(=O)(=O)(c1c(F)cccc1)NC(CC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)CC(C(=O)O)NS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C10H11FN2O5S/c11-6-3-1-2-4-8(6)19(17,18)13-7(10(15)16)5-9(12)14/h1-4,7,13H,5H2,(H2,12,14)(H,15,16)
• InChIKey: ZOGWFTFUKWIUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-2-(2-fluorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-carbamoyl-2-(2-fluorobenzenesulfonamido)propanoic acid
• Synonyms: 3-carbamoyl-2-[(2-fluorobenzene)sulfonamido]propanoic acid

Database IDs

• MDL Number: MFCD09048679
• PubChem SID: 164324232
• PubChem CID: 16776232

CALCULATED PROPERTIES

• Acid pKa: 2.8847597
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0229623
• LogD (pH = 7.4): -3.9622514
• Log P: -0.45635238
• Molar Refractivity: 61.7651 cm^3
• Polarizability: 24.690783 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -0.01

Product Information

• Purity: 95%