4-(4"-Methylbenzenesulfenyl)-2-(4'-methylbenzenesulfonyl)-5-exo-nitro-3-oxo-2-azabicyclo[2.2.2]-7-octene

SpectraBase Compound ID	JtAEiZiKMUW
InChI	InChI=1S/C21H20N2O5S2/c1-14-3-7-17(8-4-14)29-21-12-11-16(13-19(21)23(25)26)22(20(21)24)30(27,28)18-9-5-15(2)6-10-18/h3-12,16,19H,13H2,1-2H3/t16-,19+,21-/m1/s1
InChIKey	QGLDFDDSZLQBNQ-LKUPVBHCSA-N Google Search
Mol Weight	444.52 g/mol
Molecular Formula	C21H20N2O5S2
Exact Mass	444.081364 g/mol

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SpectraBase Spectrum ID	5WwIuUhwAXR
Name	4-(4"-Methylbenzenesulfenyl)-2-(4'-methylbenzenesulfonyl)-5-exo-nitro-3-oxo-2-azabicyclo[2.2.2]-7-octene
CAS Registry Number	141725-50-0
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C21H20N2O5S2
InChI	InChI=1S/C21H20N2O5S2/c1-14-3-7-17(8-4-14)29-21-12-11-16(13-19(21)23(25)26)22(20(21)24)30(27,28)18-9-5-15(2)6-10-18/h3-12,16,19H,13H2,1-2H3/t16-,19+,21-/m1/s1
InChIKey	QGLDFDDSZLQBNQ-LKUPVBHCSA-N
Molecular Weight	444.520 g/mol
SMILES	[C@@]12(C(N(S(c3ccc(cc3)C)(=O)=O)[C@](C=C1)(C[C@@]2([N+]([O-])=O)[H])[H])=O)Sc1ccc(cc1)C
SPLASH	splash10-01bc-9840000000-d289d40247dcdc237d29
Source of Spectrum	J-57-4095-epi-2dg
Synonyms	4-(4''-Methylbenzenesulfenyl)-2-(4'-methylbenzenesulfonyl)-5-exo-nitro-3-oxo-2-azabicyclo[2.2.2]-7-octene 4-(4''-Methylbenzenesulfanyl)-2-(4'-methylbenzenesulfonyl)-5-endo-nitro-3-oxo-2-azabicyclo[2.2.2]-7-octene 4-(4''-Methylbenzenesulfinyl)-2-(4'-methylbenzenesulfonyl)-5-exo-nitro-3-oxo-2-azabicyclo[2.2.2]-7-octene
Wiley ID	1385899