1-[3-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 39642
• Molecular Formular: C12H12F3NO4S
• Molecular Mass: 323.2881896
• Monoisotopic Mass: 323.04391353
• SMILES: N1(C(C(=O)O)CCC1)S(=O)(=O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H12F3NO4S/c13-12(14,15)8-3-1-4-9(7-8)21(19,20)16-6-2-5-10(16)11(17)18/h1,3-4,7,10H,2,5-6H2,(H,17,18)
• InChIKey: RYNZZKHRKJIGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[3-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-{[3-(Trifluoromethyl)phenyl]sulfonyl}-2-pyrrolidinecarboxylic acid; 1-3-(Trifluoromethyl)benzenesulphonylproline; 1-[3-(Trifluoromethyl)benzenesulphonyl]pyrrolidine-2-carboxylic acid 97%

Database IDs

• CAS Number: 251096-97-6
• MDL Number: MFCD00172809
• PubChem SID: 161002949
• PubChem CID: 2777712

CALCULATED PROPERTIES

• Acid pKa: 3.1873164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.288984
• LogD (pH = 7.4): -1.447433
• Log P: 2.0002143
• Molar Refractivity: 67.3539 cm^3
• Polarizability: 26.036705 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 108 °C; 107-108°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%