| SpectraBase Compound ID | BBcPesIj8oe |
|---|---|
| InChI | InChI=1S/C9H11NO4S/c1-7(2)15(13,14)9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3 |
| InChIKey | GBFWDLQEEMHXME-UHFFFAOYSA-N |
| Mol Weight | 229.25 g/mol |
| Molecular Formula | C9H11NO4S |
| Exact Mass | 229.040879 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | BoGV885r5rw |
|---|---|
| Name | Isopropyl o-nitrophenyl sulfone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 229.040879008 u |
| Formula | C9H11NO4S |
| InChI | InChI=1S/C9H11NO4S/c1-7(2)15(13,14)9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3 |
| InChIKey | GBFWDLQEEMHXME-UHFFFAOYSA-N |
| Molecular Weight | 229.250 g/mol |
| SMILES | N(=O)(=O)C1=CC=CC=C1S(=O)(=O)C(C)C |
| Spectrum/Structure Validation Score (Raman) | 0.795091 |