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2-(Methylthio)benzoic heptafluorobutyric anhydride

View entire compound with spectra: 1 NMR, and 1 FTIR

2-(Methylthio)benzoic heptafluorobutyric anhydride
SpectraBase Compound ID 198kwjnb7bm
InChI InChI=1S/C12H7F7O3S/c1-23-7-5-3-2-4-6(7)8(20)22-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKey IMGNOGMIQTVSJA-UHFFFAOYSA-N
Mol Weight 364.23 g/mol
Molecular Formula C12H7F7O3S
Exact Mass 364.000412 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2FdSVUVUDEH
Name 2-(Methylthio)benzoic heptafluorobutyric anhydride
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 364.000412397 u
Formula C12H7F7O3S
InChI InChI=1S/C12H7F7O3S/c1-23-7-5-3-2-4-6(7)8(20)22-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKey IMGNOGMIQTVSJA-UHFFFAOYSA-N
Molecular Weight 364.234 g/mol
SMILES C1(=CC=CC=C1C(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)=O)SC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.907253