| SpectraBase Spectrum ID |
6Jchogbgqjv |
| Name |
3-Mercaptobenzoic acid, S-pentafluoropropionyl-, 2,2,3,3,4,4,4-heptafluorobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
481.984603180 u |
| Formula |
C14H6F12O3S |
| InChI |
InChI=1S/C14H6F12O3S/c15-10(16,12(19,20)14(24,25)26)5-29-8(27)6-2-1-3-7(4-6)30-9(28)11(17,18)13(21,22)23/h1-4H,5H2 |
| InChIKey |
BPHAKELANSXBFN-UHFFFAOYSA-N |
| Molecular Weight |
482.240 g/mol |
| SMILES |
C1=C(C=CC=C1C(=O)OCC(C(F)(F)C(F)(F)F)(F)F)SC(C(C(F)(F)F)(F)F)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.904745 |
