| SpectraBase Compound ID | 3Uqx3si6cNg |
|---|---|
| InChI | InChI=1S/C8H9NO5S/c1-14-8-4-3-6(15(2,12)13)5-7(8)9(10)11/h3-5H,1-2H3 |
| InChIKey | NPQPEWSDPMSLMR-UHFFFAOYSA-N |
| Mol Weight | 231.22 g/mol |
| Molecular Formula | C8H9NO5S |
| Exact Mass | 231.020144 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 55OnzhZMGT0 |
|---|---|
| Name | 4-(Methylsulfonyl)-2-nitroanisole |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 231.020143563 u |
| Formula | C8H9NO5S |
| InChI | InChI=1S/C8H9NO5S/c1-14-8-4-3-6(15(2,12)13)5-7(8)9(10)11/h3-5H,1-2H3 |
| InChIKey | NPQPEWSDPMSLMR-UHFFFAOYSA-N |
| Molecular Weight | 231.222 g/mol |
| SMILES | N(=O)(=O)C=1C=C(C=CC1OC)S(=O)(=O)C |
| Spectrum/Structure Validation Score (Raman) | 0.752531 |