(4R)-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 122810
• Molecular Formular: C11H10F3NO3S
• Molecular Mass: 293.2622096
• Monoisotopic Mass: 293.03334885
• SMILES: C1(N[C@H](C(=O)O)CS1)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: OC(=O)[C@@H]1CSC(N1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C11H10F3NO3S/c12-11(13,14)18-8-4-2-1-3-6(8)9-15-7(5-19-9)10(16)17/h1-4,7,9,15H,5H2,(H,16,17)/t7-,9?/m0/s1
• InChIKey: HRJWRKHYLMJACA-JAVCKPHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (4R)-2-(2-(trifluoromethoxy)phenyl)thiazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 162217163
• PubChem CID: 42648451

CALCULATED PROPERTIES

• Acid pKa: 2.682744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98851055
• LogD (pH = 7.4): 0.009010691
• Log P: 1.0626469
• Molar Refractivity: 58.3417 cm^3
• Polarizability: 24.078852 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true