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3,5-Di-t-butyl-2-(2'-isoquinolyl)phenyl trifluoromethanesulfonate
SpectraBase Compound ID 2gVaQIHIJV2
InChI InChI=1S/C24H26F3NO3S/c1-22(2,3)16-13-18(23(4,5)6)20(19(14-16)31-32(29,30)24(25,26)27)21-17-10-8-7-9-15(17)11-12-28-21/h7-14H,1-6H3
InChIKey GOOIATDCUCKCCQ-UHFFFAOYSA-N
Mol Weight 465.53 g/mol
Molecular Formula C24H26F3NO3S
Exact Mass 465.158549 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 20rIIZgEKDv
Name 3,5-di-T-Butyl-2-(2'-isoquinolyl)phenyl trifluoromethanesulfonate
Comments Computed using HOSE algorithm
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Exact Mass 465.158549361 u
Formula C24H26F3NO3S
InChI InChI=1S/C24H26F3NO3S/c1-22(2,3)16-13-18(23(4,5)6)20(19(14-16)31-32(29,30)24(25,26)27)21-17-10-8-7-9-15(17)11-12-28-21/h7-14H,1-6H3
InChIKey GOOIATDCUCKCCQ-UHFFFAOYSA-N
Molecular Weight 465.531 g/mol
SMILES C(S(OC1=C(C(C(C)(C)C)=CC(=C1)C(C)(C)C)C=1C=2C(=CC=CC2)C=CN1)(=O)=O)(F)(F)F