1-[2-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 230957
• Molecular Formular: C12H12F3NO4S
• Molecular Mass: 323.2881896
• Monoisotopic Mass: 323.04391353
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H12F3NO4S/c13-12(14,15)8-4-1-2-6-10(8)21(19,20)16-7-3-5-9(16)11(17)18/h1-2,4,6,9H,3,5,7H2,(H,17,18)
• InChIKey: GIXSYXMUHHKVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-(2-Trifluoromethyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03964629
• PubChem SID: 164286867
• PubChem CID: 3854693

CALCULATED PROPERTIES

• Acid pKa: 3.1959662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28086692
• LogD (pH = 7.4): -1.4459355
• Log P: 2.0002143
• Molar Refractivity: 67.3539 cm^3
• Polarizability: 26.037819 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.006

Product Information

• Purity: 95%