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1-(4-Ethylbenzyl)-4-((4-fluorophenyl)sulfonyl)piperazine oxalate

View entire compound with spectra: 2 NMR

1-(4-Ethylbenzyl)-4-((4-fluorophenyl)sulfonyl)piperazine oxalate
SpectraBase Compound ID 3zh0uQ7deWd
InChI InChI=1S/C19H23FN2O2S.C2H2O4/c1-2-16-3-5-17(6-4-16)15-21-11-13-22(14-12-21)25(23,24)19-9-7-18(20)8-10-19;3-1(4)2(5)6/h3-10H,2,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKey BSXGAXADOAQSKC-UHFFFAOYSA-N
Mol Weight 452.5 g/mol
Molecular Formula C21H25FN2O6S
Exact Mass 452.141736 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4zktd14seLV
Name 1-(4-Ethylbenzyl)-4-((4-fluorophenyl)sulfonyl)piperazine oxalate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.141735864 u
Formula C21H25FN2O6S
InChI InChI=1S/C19H23FN2O2S.C2H2O4/c1-2-16-3-5-17(6-4-16)15-21-11-13-22(14-12-21)25(23,24)19-9-7-18(20)8-10-19;3-1(4)2(5)6/h3-10H,2,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKey BSXGAXADOAQSKC-UHFFFAOYSA-N
Molecular Weight 452.497 g/mol
SMILES OC(C(O)=O)=O.CCC=1C=CC(CN2CCN(S(C3=CC=C(C=C3)F)(=O)=O)CC2)=CC1