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1-((4-Fluorophenyl)sulfonyl)-4-(3,4,5-trimethoxybenzyl)piperazine oxalate

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1-((4-Fluorophenyl)sulfonyl)-4-(3,4,5-trimethoxybenzyl)piperazine oxalate
SpectraBase Compound ID 4PzoVjfc3mh
InChI InChI=1S/C20H25FN2O5S.C2H2O4/c1-26-18-12-15(13-19(27-2)20(18)28-3)14-22-8-10-23(11-9-22)29(24,25)17-6-4-16(21)5-7-17;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKey XOGKUIQVEMKYBU-UHFFFAOYSA-N
Mol Weight 514.52 g/mol
Molecular Formula C22H27FN2O9S
Exact Mass 514.14213 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4fCJBchyRlQ
Name 1-((4-Fluorophenyl)sulfonyl)-4-(3,4,5-trimethoxybenzyl)piperazine oxalate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 514.142129785 u
Formula C22H27FN2O9S
InChI InChI=1S/C20H25FN2O5S.C2H2O4/c1-26-18-12-15(13-19(27-2)20(18)28-3)14-22-8-10-23(11-9-22)29(24,25)17-6-4-16(21)5-7-17;3-1(4)2(5)6/h4-7,12-13H,8-11,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKey XOGKUIQVEMKYBU-UHFFFAOYSA-N
Molecular Weight 514.521 g/mol
SMILES OC(C(O)=O)=O.COC1=C(OC)C(=CC(CN2CCN(S(C=3C=CC(=CC3)F)(=O)=O)CC2)=C1)OC