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Benzoic acid, 2-(pentafluoropropionylthio)-, methyl ester

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Benzoic acid, 2-(pentafluoropropionylthio)-, methyl ester
SpectraBase Compound ID H8ZzCZoM7x8
InChI InChI=1S/C11H7F5O3S/c1-19-8(17)6-4-2-3-5-7(6)20-9(18)10(12,13)11(14,15)16/h2-5H,1H3
InChIKey SGBGVFTWUZAWOE-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 D5MK3qsOelD
Name Benzoic acid, 2-(pentafluoropropionylthio)-, methyl ester
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/c1-19-8(17)6-4-2-3-5-7(6)20-9(18)10(12,13)11(14,15)16/h2-5H,1H3
InChIKey SGBGVFTWUZAWOE-UHFFFAOYSA-N
Molecular Weight 314.226 g/mol
SMILES C1(=CC=CC=C1C(=O)OC)SC(C(C(F)(F)F)(F)F)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.957842