| SpectraBase Spectrum ID |
A38UAsOfpCx |
| Name |
Diflunisal, o-heptafluorobutyryl-, 1,1,1-trifluoro-2-propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
542.038746754 u |
| Formula |
C20H10F12O4 |
| InChI |
InChI=1S/C20H10F12O4/c1-8(18(25,26)27)35-15(33)12-6-9(11-4-3-10(21)7-13(11)22)2-5-14(12)36-16(34)17(23,24)19(28,29)20(30,31)32/h2-8H,1H3 |
| InChIKey |
YCJOBPWVBIGKER-UHFFFAOYSA-N |
| Molecular Weight |
542.277 g/mol |
| SMILES |
C1(=CC=C(C(=C1)C(=O)OC(C(F)(F)F)C)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C=1C(F)=CC(=CC1)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.860975 |
