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2-[4-Toluenesulfonyl]-1,4-naphthoquinone

View entire compound with spectra: 1 FTIR

2-[4-Toluenesulfonyl]-1,4-naphthoquinone
SpectraBase Compound ID 2jHjomKXa8P
InChI InChI=1S/C17H12O4S/c1-11-6-8-12(9-7-11)22(20,21)16-10-15(18)13-4-2-3-5-14(13)17(16)19/h2-10H,1H3
InChIKey UCFUGRHGHVYUOA-UHFFFAOYSA-N
Mol Weight 312.34 g/mol
Molecular Formula C17H12O4S
Exact Mass 312.04563 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID A8AHkKqbAMf
Name 2-[4-Toluenesulfonyl]-1,4-naphthoquinone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 312.045630036 u
Formula C17H12O4S
InChI InChI=1S/C17H12O4S/c1-11-6-8-12(9-7-11)22(20,21)16-10-15(18)13-4-2-3-5-14(13)17(16)19/h2-10H,1H3
InChIKey UCFUGRHGHVYUOA-UHFFFAOYSA-N
Molecular Weight 312.339 g/mol
SMILES C1=CC=CC2=C1C(=O)C(S(=O)(=O)C1=CC=C(C)C=C1)=CC2=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.876684