| SpectraBase Spectrum ID |
CQZ24DwJLv8 |
| Name |
3-Mercaptobenzoic acid, S-heptafluorobutyryl-, 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 |
531.981409506 u |
| Formula |
C15H6F14O3S |
| InChI |
InChI=1S/C15H6F14O3S/c16-10(17,12(20,21)14(24,25)26)5-32-8(30)6-2-1-3-7(4-6)33-9(31)11(18,19)13(22,23)15(27,28)29/h1-4H,5H2 |
| InChIKey |
VFRMNIRTHWZBQB-UHFFFAOYSA-N |
| Molecular Weight |
532.248 g/mol |
| SMILES |
C1=C(C=CC=C1C(=O)OCC(C(F)(F)C(F)(F)F)(F)F)SC(=O)C(C(C(F)(F)F)(F)F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.834993 |
