1-difluoromethanesulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 261260
• Molecular Formular: C6H9F2NO5S
• Molecular Mass: 245.2011664
• Monoisotopic Mass: 245.01694983
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)C(F)F
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)C(F)F)C(=O)O
• InChI: InChI=1S/C6H9F2NO5S/c7-6(8)15(13,14)9-2-3(10)1-4(9)5(11)12/h3-4,6,10H,1-2H2,(H,11,12)
• InChIKey: CEBUKGWMTQFUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-difluoromethanesulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-difluoromethanesulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-(difluoromethane)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11156716
• PubChem SID: 164317170
• PubChem CID: 43200276

CALCULATED PROPERTIES

• Acid pKa: 3.1750488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8419926
• LogD (pH = 7.4): -3.9910305
• Log P: -0.54129666
• Molar Refractivity: 42.9507 cm^3
• Polarizability: 17.667809 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.563

Product Information

• Purity: 95%