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3-(1,3-dioxohexahydro-1H-4,7-methanoisoindol-2(3H)-yl)phenyl 4-methylbenzenesulfonate

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3-(1,3-dioxohexahydro-1H-4,7-methanoisoindol-2(3H)-yl)phenyl 4-methylbenzenesulfonate
SpectraBase Compound ID 1MjyDwKUp9u
InChI InChI=1S/C22H21NO5S/c1-13-5-9-18(10-6-13)29(26,27)28-17-4-2-3-16(12-17)23-21(24)19-14-7-8-15(11-14)20(19)22(23)25/h2-6,9-10,12,14-15,19-20H,7-8,11H2,1H3
InChIKey JNTCXBPGPSVBAU-UHFFFAOYSA-N
Mol Weight 411.47 g/mol
Molecular Formula C22H21NO5S
Exact Mass 411.114044 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FPlkQeevYQv
Name 3-(1,3-Dioxohexahydro-1H-4,7-methanoisoindol-2(3H)-yl)phenyl 4-methylbenzenesulfonate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 411.114043949 u
Formula C22H21NO5S
InChI InChI=1S/C22H21NO5S/c1-13-5-9-18(10-6-13)29(26,27)28-17-4-2-3-16(12-17)23-21(24)19-14-7-8-15(11-14)20(19)22(23)25/h2-6,9-10,12,14-15,19-20H,7-8,11H2,1H3
InChIKey JNTCXBPGPSVBAU-UHFFFAOYSA-N
Molecular Weight 411.472 g/mol
SMILES CC1=CC=C(S(OC=2C=C(N3C(C4C5CCC(C4C3=O)C5)=O)C=CC2)(=O)=O)C=C1