| SpectraBase Spectrum ID |
3I0m2JH1ZNi |
| Name |
.alpha.-[2-Nitro-4-trifluoromethylphenyl]-4-methylsulfonylcinnamic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
415.033742767 u |
| Formula |
C17H12F3NO6S |
| InChI |
InChI=1S/C17H12F3NO6S/c1-28(26,27)12-5-2-10(3-6-12)8-14(16(22)23)13-7-4-11(17(18,19)20)9-15(13)21(24)25/h2-9H,1H3,(H,22,23)/b14-8- |
| InChIKey |
XXGYHXWXHIMXCA-ZSOIEALJSA-N |
| Molecular Weight |
415.339 g/mol |
| SMILES |
C1(=C(N(=O)=O)C=C(C=C1)C(F)(F)F)\C(=C\C1=CC=C(S(=O)(=O)C)C=C1)C(=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.954819 |
![.alpha.-[2-Nitro-4-trifluoromethylphenyl]-4-methylsulfonylcinnamic acid](/api/spectrum/3I0m2JH1ZNi/structure.png?h=300&w=458 ".alpha.-[2-Nitro-4-trifluoromethylphenyl]-4-methylsulfonylcinnamic acid")
