1-(4-fluorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 231857
• Molecular Formular: C11H12FNO5S
• Molecular Mass: 289.2800832
• Monoisotopic Mass: 289.04202171
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1ccc(cc1)F
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C11H12FNO5S/c12-7-1-3-9(4-2-7)19(17,18)13-6-8(14)5-10(13)11(15)16/h1-4,8,10,14H,5-6H2,(H,15,16)
• InChIKey: YDYGDLFTYNVSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-Fluoro-benzenesulfonyl)-4-hydroxy-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03982078
• PubChem SID: 164287767
• PubChem CID: 3557191

CALCULATED PROPERTIES

• Acid pKa: 2.88878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4454174
• LogD (pH = 7.4): -3.3690274
• Log P: 0.11737011
• Molar Refractivity: 62.9145 cm^3
• Polarizability: 25.15844 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.537

Product Information

• Purity: 95%