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3-(1',3'-Dithian-2'-yl)-5-oxo-6-(triphenylphosphoranylidenyl) hexanoate

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

3-(1',3'-Dithian-2'-yl)-5-oxo-6-(triphenylphosphoranylidenyl) hexanoate
SpectraBase Compound ID Iayf4tMxqSC
InChI InChI=1S/C29H31O3PS2/c1-2-32-28(31)22-29(34-19-12-20-35-29)21-24(30)23-33(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,23H,2,12,19-22H2,1H3
InChIKey SYPCNKQYPQRMKH-UHFFFAOYSA-N
Mol Weight 522.66 g/mol
Molecular Formula C29H31O3PS2
Exact Mass 522.145224 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID uBpbgMPX3V
Name 3-(1',3'-Dithian-2'-yl)-5-oxo-6-(triphenylphosphoranylidenyl) hexanoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 522.145224201 u
Formula C29H31O3PS2
InChI InChI=1S/C29H31O3PS2/c1-2-32-28(31)22-29(34-19-12-20-35-29)21-24(30)23-33(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,23H,2,12,19-22H2,1H3
InChIKey SYPCNKQYPQRMKH-UHFFFAOYSA-N
Molecular Weight 522.658 g/mol
SMILES C(=P(C1=CC=CC=C1)(C=1C=CC=CC1)C1=CC=CC=C1)C(CC1(CC(=O)OCC)SCCCS1)=O