| SpectraBase Spectrum ID |
KCpbowiCEmn |
| Name |
3,5-bis(Trifluoromethyl)thiophenol, S-heptafluorobutyryl- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
441.969702009 u |
| Formula |
C12H3F13OS |
| InChI |
InChI=1S/C12H3F13OS/c13-8(14,11(21,22)12(23,24)25)7(26)27-6-2-4(9(15,16)17)1-5(3-6)10(18,19)20/h1-3H |
| InChIKey |
YVTGLCGPOAMVKO-UHFFFAOYSA-N |
| Molecular Weight |
442.194 g/mol |
| SMILES |
C(F)(F)(F)C1=CC(=CC(=C1)C(F)(F)F)SC(=O)C(C(C(F)(F)F)(F)F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.960062 |
