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(1R,2S,5R)-2-((4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)-6,8-dioxabicyclo[3.2.1]octan-4-one

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

(1R,2S,5R)-2-((4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)-6,8-dioxabicyclo[3.2.1]octan-4-one
SpectraBase Compound ID EsLEwOQFdmr
InChI InChI=1S/C17H12ClF3N2O3S/c18-9-3-1-8(2-4-9)10-5-14(17(19,20)21)23-16(22-10)27-13-6-11(24)15-25-7-12(13)26-15/h1-5,12-13,15H,6-7H2/t12-,13+,15-/m1/s1
InChIKey GECMXBUUGKBKNQ-VNHYZAJKSA-N
Mol Weight 416.8 g/mol
Molecular Formula C17H12ClF3N2O3S
Exact Mass 416.020926 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9SckEHAhlom
Name 2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-6,8-dioxabicyclo[3.2.1]octan-4-one
Alternate Name(s) 2-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]thio]-6,8-dioxabicyclo[3.2.1]octan-4-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H12ClF3N2O3S
InChI InChI=1S/C17H12ClF3N2O3S/c18-9-3-1-8(2-4-9)10-5-14(17(19,20)21)23-16(22-10)27-13-6-11(24)15-25-7-12(13)26-15/h1-5,12-13,15H,6-7H2/t12-,13+,15-/m1/s1
InChIKey GECMXBUUGKBKNQ-VNHYZAJKSA-N
Molecular Weight 416.802 g/mol
SMILES c1(nc(C(F)(F)F)cc(n1)-c1ccc(cc1)Cl)S[C@@]1([C@@]2(O[C@](C(C1)=O)(OC2)[H])[H])[H]
SPLASH splash10-000g-9210000000-df111e11ae3347c7a6a9
Wiley ID 1463962