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1,3,7,9-tetratert-butyl-11-(methylthio)-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin

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1,3,7,9-tetratert-butyl-11-(methylthio)-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin
SpectraBase Compound ID D4BKmNHXdSV
InChI InChI=1S/C30H45O2PS2/c1-27(2,3)21-15-19-14-20-16-22(28(4,5)6)18-24(30(10,11)12)26(20)32-33(34,35-13)31-25(19)23(17-21)29(7,8)9/h15-18H,14H2,1-13H3
InChIKey QTPTTXYBRHIROB-UHFFFAOYSA-N
Mol Weight 532.8 g/mol
Molecular Formula C30H45O2PS2
Exact Mass 532.25986 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8VneDKuxMvu
Name 1,3,7,9-Tetratert-butyl-11-(methylthio)-11-sulfanylidene-5H-benzo[D][1,3,2]benzodioxaphosphocin
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 532.259860033 u
Formula C30H45O2PS2
InChI InChI=1S/C30H45O2PS2/c1-27(2,3)21-15-19-14-20-16-22(28(4,5)6)18-24(30(10,11)12)26(20)32-33(34,35-13)31-25(19)23(17-21)29(7,8)9/h15-18H,14H2,1-13H3
InChIKey QTPTTXYBRHIROB-UHFFFAOYSA-N
Molecular Weight 532.782 g/mol
SMILES C1=2OP(OC=3C(CC1=CC(=CC2C(C)(C)C)C(C)(C)C)=CC(=CC3C(C)(C)C)C(C)(C)C)(=S)SC