| SpectraBase Compound ID | L1pirpbWUTO |
|---|---|
| InChI | InChI=1S/C17H16O2S/c1-15-10-12-17(13-11-15)20(18,19)14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13H,9,14H2,1H3 |
| InChIKey | CCNNAKZMIXDNHY-UHFFFAOYSA-N |
| Mol Weight | 284.37 g/mol |
| Molecular Formula | C17H16O2S |
| Exact Mass | 284.087101 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DQU7dzZYqm2 |
|---|---|
| Name | 4-Phenyl-1-tosyl-2-butyne |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 284.087100927 u |
| Formula | C17H16O2S |
| InChI | InChI=1S/C17H16O2S/c1-15-10-12-17(13-11-15)20(18,19)14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13H,9,14H2,1H3 |
| InChIKey | CCNNAKZMIXDNHY-UHFFFAOYSA-N |
| SMILES | C(C#CCC=1C=CC=CC1)S(=O)(=O)C=1C=CC(C)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.942839 |