ethyl (2S)-4-phenyl-2-(trifluoromethanesulfonyloxy)butanoate

• ChemBase ID: 176671
• Molecular Formular: C13H15F3O5S
• Molecular Mass: 340.3154096
• Monoisotopic Mass: 340.05922924
• SMILES: c1ccccc1CC[C@@H](C(=O)OCC)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: CCOC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C13H15F3O5S/c1-2-20-12(17)11(21-22(18,19)13(14,15)16)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1
• InChIKey: UDJNHUAEPSYCRU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-4-phenyl-2-(trifluoromethanesulfonyloxy)butanoate
• IUPAC Traditional name: ethyl (2S)-4-phenyl-2-(trifluoromethanesulfonyloxy)butanoate
• Synonyms: Ethyl 2(S)-[(Trifluoromethylsulfonyl)oxy]-4-phenylbutyrate; (S)-α-[[(Trifluoromethyl)sulfonyl]oxy]benzenebutanoic Acid Ethyl Ester; 4-Phenyl-2-(S)-trifluoromethanesulfonyloxy-butyric Acid, Ethyl Ester

Database IDs

• CAS Number: 138333-09-2
• PubChem SID: 164232581
• PubChem CID: 10132022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1763425
• LogD (pH = 7.4): 4.1763425
• Log P: 4.1763425
• Molar Refractivity: 70.7804 cm^3
• Polarizability: 28.401371 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Thick Yellowish Oil