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7-Mercapto-4-methylcoumarin, S-pentafluoropropionyl-

View entire compound with spectra: 1 FTIR

7-Mercapto-4-methylcoumarin, S-pentafluoropropionyl-
SpectraBase Compound ID IYdCiPUKP8Y
InChI InChI=1S/C13H7F5O3S/c1-6-4-10(19)21-9-5-7(2-3-8(6)9)22-11(20)12(14,15)13(16,17)18/h2-5H,1H3
InChIKey ILMJOIOSPIPWFU-UHFFFAOYSA-N
Mol Weight 338.25 g/mol
Molecular Formula C13H7F5O3S
Exact Mass 338.003606 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7xb01ds57R8
Name 7-Mercapto-4-methylcoumarin, S-pentafluoropropionyl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 338.003606071 u
Formula C13H7F5O3S
InChI InChI=1S/C13H7F5O3S/c1-6-4-10(19)21-9-5-7(2-3-8(6)9)22-11(20)12(14,15)13(16,17)18/h2-5H,1H3
InChIKey ILMJOIOSPIPWFU-UHFFFAOYSA-N
Molecular Weight 338.248 g/mol
SMILES C1(SC(C(C(F)(F)F)(F)F)=O)=CC2=C(C=C1)C(=CC(O2)=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.851273