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3,6-di-Tert-butyl-1-naphthalenesulfonic acid, hexyl ester

View entire compound with spectra: 2 NMR, and 1 FTIR

3,6-di-Tert-butyl-1-naphthalenesulfonic acid, hexyl ester
SpectraBase Compound ID 1a1Ns3tuHOQ
InChI InChI=1S/C24H36O3S/c1-8-9-10-11-14-27-28(25,26)22-17-20(24(5,6)7)16-18-15-19(23(2,3)4)12-13-21(18)22/h12-13,15-17H,8-11,14H2,1-7H3
InChIKey WDEXDHRGDBHWTN-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C24H36O3S
Exact Mass 404.238516 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LhAIUsaIG9y
Name 3,6-di-Tert-butyl-1-naphthalenesulfonic acid, hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.238516190 u
Formula C24H36O3S
InChI InChI=1S/C24H36O3S/c1-8-9-10-11-14-27-28(25,26)22-17-20(24(5,6)7)16-18-15-19(23(2,3)4)12-13-21(18)22/h12-13,15-17H,8-11,14H2,1-7H3
InChIKey WDEXDHRGDBHWTN-UHFFFAOYSA-N
Molecular Weight 404.609 g/mol
SMILES C=12C=CC(=CC1C=C(C=C2S(=O)(=O)OCCCCCC)C(C)(C)C)C(C)(C)C