| SpectraBase Compound ID | J5EWQgAEI1g |
|---|---|
| InChI | InChI=1S/C16H10F6O3/c17-9-2-3-10(12(18)6-9)8-1-4-13(23)11(5-8)14(24)25-7-16(21,22)15(19)20/h1-6,15,23H,7H2 |
| InChIKey | LAMQQELHUUANRQ-UHFFFAOYSA-N |
| Mol Weight | 364.24 g/mol |
| Molecular Formula | C16H10F6O3 |
| Exact Mass | 364.053413 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9SeOLofe3Xt |
|---|---|
| Name | Diflunisal, 2,2,3,3-tetrafluoro-1-propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 364.053413157 u |
| Formula | C16H10F6O3 |
| InChI | InChI=1S/C16H10F6O3/c17-9-2-3-10(12(18)6-9)8-1-4-13(23)11(5-8)14(24)25-7-16(21,22)15(19)20/h1-6,15,23H,7H2 |
| InChIKey | LAMQQELHUUANRQ-UHFFFAOYSA-N |
| Molecular Weight | 364.243 g/mol |
| SMILES | C1(=CC=C(C(=C1)C(=O)OCC(C(F)F)(F)F)O)C=1C(F)=CC(=CC1)F |