| SpectraBase Compound ID | 9I3V4zhmCgu |
|---|---|
| InChI | InChI=1S/C12H14O2S/c1-3-4-5-10-15(13,14)12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-2H3 |
| InChIKey | RUWTYFBDCWIGGG-UHFFFAOYSA-N |
| Mol Weight | 222.3 g/mol |
| Molecular Formula | C12H14O2S |
| Exact Mass | 222.071451 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 7jUedZb6UjE |
|---|---|
| Name | 3-Pentynyl p-tolyl sulfone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.071450863 u |
| Formula | C12H14O2S |
| InChI | InChI=1S/C12H14O2S/c1-3-4-5-10-15(13,14)12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-2H3 |
| InChIKey | RUWTYFBDCWIGGG-UHFFFAOYSA-N |
| Molecular Weight | 222.302 g/mol |
| SMILES | C=1C(=CC=C(C1)C)S(=O)(=O)CCC#CC |
| Spectrum/Structure Validation Score (Raman) | 0.731998 |