2-(thiomorpholin-4-yl)-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetic acid

• ChemBase ID: 746379
• Molecular Formular: C14H16F3NO3S
• Molecular Mass: 335.3419496
• Monoisotopic Mass: 335.08029904
• SMILES: c1(C(N2CCSCC2)C(=O)O)cc(OCC(F)(F)F)ccc1
• Canonical SMILES: OC(=O)C(c1cccc(c1)OCC(F)(F)F)N1CCSCC1
• InChI: InChI=1S/C14H16F3NO3S/c15-14(16,17)9-21-11-3-1-2-10(8-11)12(13(19)20)18-4-6-22-7-5-18/h1-3,8,12H,4-7,9H2,(H,19,20)
• InChIKey: OMPMNXGRCFYJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-yl)-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetic acid
• IUPAC Traditional name: thiomorpholin-4-yl[3-(2,2,2-trifluoroethoxy)phenyl]acetic acid
• Synonyms: thiomorpholin-4-yl[3-(2,2,2-trifluoroethoxy)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4019086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.041841764
• LogD (pH = 7.4): 0.008434699
• Log P: 0.04208696
• Molar Refractivity: 77.704 cm^3
• Polarizability: 29.478848 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -6.46
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6