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2,2'-(1,7-Dithia-4-oxohept-1,7-diyl)dibenzodicarboxylic acid

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2,2'-(1,7-Dithia-4-oxohept-1,7-diyl)dibenzodicarboxylic acid
SpectraBase Compound ID 1lg75Fwf9j0
InChI InChI=1S/C18H18O5S2/c19-17(20)13-5-1-3-7-15(13)24-11-9-23-10-12-25-16-8-4-2-6-14(16)18(21)22/h1-8H,9-12H2,(H,19,20)(H,21,22)
InChIKey XIGGVOLZYWWFBB-UHFFFAOYSA-N
Mol Weight 378.46 g/mol
Molecular Formula C18H18O5S2
Exact Mass 378.059566 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BaHVTXUjkxg
Name 2,2'-(1,7-Dithia-4-oxohept-1,7-diyl)dibenzodicarboxylic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 378.059566023 u
Formula C18H18O5S2
InChI InChI=1S/C18H18O5S2/c19-17(20)13-5-1-3-7-15(13)24-11-9-23-10-12-25-16-8-4-2-6-14(16)18(21)22/h1-8H,9-12H2,(H,19,20)(H,21,22)
InChIKey XIGGVOLZYWWFBB-UHFFFAOYSA-N
Molecular Weight 378.457 g/mol
SMILES C1(C(=O)O)=C(SCCOCCSC=2C(C(=O)O)=CC=CC2)C=CC=C1