| SpectraBase Compound ID | HuLeLYtPCa3 |
|---|---|
| InChI | InChI=1S/C14H18O5S/c1-3-4-12(15)13(9-14(16)17)20(18,19)11-7-5-10(2)6-8-11/h5-8,13H,3-4,9H2,1-2H3,(H,16,17) |
| InChIKey | VELGBJFJTVQDJH-UHFFFAOYSA-N |
| Mol Weight | 298.35 g/mol |
| Molecular Formula | C14H18O5S |
| Exact Mass | 298.087495 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3pAZjBMwmsi |
|---|---|
| Name | 4-oxo-3-Tosylheptanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 298.087494849 u |
| Formula | C14H18O5S |
| InChI | InChI=1S/C14H18O5S/c1-3-4-12(15)13(9-14(16)17)20(18,19)11-7-5-10(2)6-8-11/h5-8,13H,3-4,9H2,1-2H3,(H,16,17) |
| InChIKey | VELGBJFJTVQDJH-UHFFFAOYSA-N |
| SMILES | C(S(C1=CC=C(C=C1)C)(=O)=O)(CC(=O)O)C(=O)CCC |