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4-Isopropylbenzenethiol, S-heptafluorobutyryl-

View entire compound with spectra: 1 FTIR

4-Isopropylbenzenethiol, S-heptafluorobutyryl-
SpectraBase Compound ID 34aMDtoqFPT
InChI InChI=1S/C13H11F7OS/c1-7(2)8-3-5-9(6-4-8)22-10(21)11(14,15)12(16,17)13(18,19)20/h3-7H,1-2H3
InChIKey OVYPDKAQWWOUBO-UHFFFAOYSA-N
Mol Weight 348.28 g/mol
Molecular Formula C13H11F7OS
Exact Mass 348.041883 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4NyK778J5tG
Name 4-Isopropylbenzenethiol, S-heptafluorobutyryl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 348.041883288 u
Formula C13H11F7OS
InChI InChI=1S/C13H11F7OS/c1-7(2)8-3-5-9(6-4-8)22-10(21)11(14,15)12(16,17)13(18,19)20/h3-7H,1-2H3
InChIKey OVYPDKAQWWOUBO-UHFFFAOYSA-N
Molecular Weight 348.279 g/mol
SMILES C1(=CC=C(C=C1)SC(=O)C(C(C(F)(F)F)(F)F)(F)F)C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.887212