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(R)-2-[(R)-p-Tolylsulfinyl]propyl-3,5-dinitrobenzoate

View entire compound with spectra: 1 NMR

(R)-2-[(R)-p-Tolylsulfinyl]propyl-3,5-dinitrobenzoate
SpectraBase Compound ID B0Bemw0pMds
InChI InChI=1S/C17H16N2O7S/c1-11-3-5-16(6-4-11)27(25)12(2)10-26-17(20)13-7-14(18(21)22)9-15(8-13)19(23)24/h3-9,12H,10H2,1-2H3/t12-,27?/m1/s1
InChIKey BXOVVPPWZSQTIM-ZJGDTTMNSA-N
Mol Weight 392.38 g/mol
Molecular Formula C17H16N2O7S
Exact Mass 392.067822 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BoL0F6mo3gE
Name (R)-2-[(R)-p-Tolylsulfinyl]propyl-3,5-dinitrobenzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 392.067822030 u
Formula C17H16N2O7S
InChI InChI=1S/C17H16N2O7S/c1-11-3-5-16(6-4-11)27(25)12(2)10-26-17(20)13-7-14(18(21)22)9-15(8-13)19(23)24/h3-9,12H,10H2,1-2H3/t12-,27?/m1/s1
InChIKey BXOVVPPWZSQTIM-ZJGDTTMNSA-N
Molecular Weight 392.382 g/mol
SMILES C=1(N(=O)=O)C=C(N(=O)=O)C=C(C1)C(OC[C@]([S@](C=1C=CC(=CC1)C)=O)(C)[H])=O