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

• ChemBase ID: 268468
• Molecular Formular: C10H11FN2O5S
• Molecular Mass: 290.2681432
• Monoisotopic Mass: 290.03727068
• SMILES: S(=O)(=O)(NC(CC(=O)N)C(=O)O)c1cc(F)ccc1
• Canonical SMILES: NC(=O)CC(C(=O)O)NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C10H11FN2O5S/c11-6-2-1-3-7(4-6)19(17,18)13-8(10(15)16)5-9(12)14/h1-4,8,13H,5H2,(H2,12,14)(H,15,16)
• InChIKey: SCKUFKNEHMVDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050096
• PubChem SID: 164324378
• PubChem CID: 16777633

CALCULATED PROPERTIES

• Acid pKa: 2.8666809
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0388074
• LogD (pH = 7.4): -3.9491026
• Log P: -0.45635238
• Molar Refractivity: 61.7651 cm^3
• Polarizability: 24.68975 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.01

Product Information

• Purity: 95%