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3-(Methylthio)benzoic pentafluoropropionic anhydride

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

3-(Methylthio)benzoic pentafluoropropionic anhydride
SpectraBase Compound ID 80CUKoqSZ1W
InChI InChI=1S/C11H7F5O3S/c1-20-7-4-2-3-6(5-7)8(17)19-9(18)10(12,13)11(14,15)16/h2-5H,1H3
InChIKey SFNMEMNXJNOKLW-UHFFFAOYSA-N
Mol Weight 314.23 g/mol
Molecular Formula C11H7F5O3S
Exact Mass 314.003606 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 27L1TCqvvPx
Name 3-(Methylthio)benzoic pentafluoropropionic anhydride
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 314.003606071 u
Formula C11H7F5O3S
InChI InChI=1S/C11H7F5O3S/c1-20-7-4-2-3-6(5-7)8(17)19-9(18)10(12,13)11(14,15)16/h2-5H,1H3
InChIKey SFNMEMNXJNOKLW-UHFFFAOYSA-N
Molecular Weight 314.226 g/mol
SMILES C1=C(C=CC=C1C(OC(C(C(F)(F)F)(F)F)=O)=O)SC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.938771