SpectraBase Spectrum ID |
8vAyF4fNuzu |
Name |
4-Chlorobenzyl mercaptan, S-heptafluorobutyryl- |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
353.971610827 u |
Formula |
C11H6ClF7OS |
InChI |
InChI=1S/C11H6ClF7OS/c12-7-3-1-6(2-4-7)5-21-8(20)9(13,14)10(15,16)11(17,18)19/h1-4H,5H2 |
InChIKey |
MQURFJRYSMQTCU-UHFFFAOYSA-N |
Molecular Weight |
354.670 g/mol |
SMILES |
C(SC(=O)C(C(C(F)(F)F)(F)F)(F)F)C1=CC=C(C=C1)Cl |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.961622 |