| SpectraBase Compound ID | 1LJEQursPzI |
|---|---|
| InChI | InChI=1S/C16H13F3O2S/c1-22-14-9-5-3-7-12(14)15(20)21-10-11-6-2-4-8-13(11)16(17,18)19/h2-9H,10H2,1H3 |
| InChIKey | YYCQICSBJFLGGR-UHFFFAOYSA-N |
| Mol Weight | 326.33 g/mol |
| Molecular Formula | C16H13F3O2S |
| Exact Mass | 326.058835 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4kUgnKQF7vN |
|---|---|
| Name | 2-(Methylthio)benzoic acid, 2-(trifluoromethyl)benzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 326.058835320 u |
| Formula | C16H13F3O2S |
| InChI | InChI=1S/C16H13F3O2S/c1-22-14-9-5-3-7-12(14)15(20)21-10-11-6-2-4-8-13(11)16(17,18)19/h2-9H,10H2,1H3 |
| InChIKey | YYCQICSBJFLGGR-UHFFFAOYSA-N |
| Molecular Weight | 326.333 g/mol |
| SMILES | C1(=CC=CC=C1C(=O)OCC=1C=CC=CC1C(F)(F)F)SC |