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3,3-Bis-benzylsulfanyl-2-trifluoromethyl-acrylic acid methyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

3,3-Bis-benzylsulfanyl-2-trifluoromethyl-acrylic acid methyl ester
SpectraBase Compound ID 1D353gOtxNl
InChI InChI=1S/C19H17F3O2S2/c1-24-17(23)16(19(20,21)22)18(25-12-14-8-4-2-5-9-14)26-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKey MOLBNGJCHHAYSD-UHFFFAOYSA-N
Mol Weight 398.46 g/mol
Molecular Formula C19H17F3O2S2
Exact Mass 398.062207 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AEbFL1E9oVO
Name 3,3-bis-Benzylsulfanyl-2-trifluoromethyl-acrylic acid methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 398.062206622 u
Formula C19H17F3O2S2
InChI InChI=1S/C19H17F3O2S2/c1-24-17(23)16(19(20,21)22)18(25-12-14-8-4-2-5-9-14)26-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKey MOLBNGJCHHAYSD-UHFFFAOYSA-N
Molecular Weight 398.458 g/mol
SMILES C1=CC=CC=C1CSC(SCC1=CC=CC=C1)=C(C(=O)OC)C(F)(F)F