1-(2-fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 231099
• Molecular Formular: C11H12FNO4S
• Molecular Mass: 273.2806832
• Monoisotopic Mass: 273.04710709
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1c(F)cccc1
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C11H12FNO4S/c12-8-4-1-2-6-10(8)18(16,17)13-7-3-5-9(13)11(14)15/h1-2,4,6,9H,3,5,7H2,(H,14,15)
• InChIKey: MMRFYVHZNFNROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964589
• PubChem SID: 164287009
• PubChem CID: 3751853

CALCULATED PROPERTIES

• Acid pKa: 2.9480715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2445945
• LogD (pH = 7.4): -2.2153728
• Log P: 1.2650677
• Molar Refractivity: 61.5966 cm^3
• Polarizability: 24.458553 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%