![2-Nitrodibenzo-[B,D]-thiophene-5,5-dioxide](/api/spectrum/E3DP7z8ffBc/structure.png?h=300&w=458 "2-Nitrodibenzo-[B,D]-thiophene-5,5-dioxide")
| SpectraBase Compound ID | 80S9wMdfwsG |
|---|---|
| InChI | InChI=1S/C12H7NO4S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)18(12,16)17/h1-7H |
| InChIKey | RKNBFSKANRFUQQ-UHFFFAOYSA-N |
| Mol Weight | 261.25 g/mol |
| Molecular Formula | C12H7NO4S |
| Exact Mass | 261.009579 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | E3DP7z8ffBc |
|---|---|
| Name | 2-Nitrodibenzo-[B,D]-thiophene-5,5-dioxide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 261.009578879 u |
| Formula | C12H7NO4S |
| InChI | InChI=1S/C12H7NO4S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)18(12,16)17/h1-7H |
| InChIKey | RKNBFSKANRFUQQ-UHFFFAOYSA-N |
| SMILES | C=12S(C=3C(C1C=C(C=C2)N(=O)=O)=CC=CC3)(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.916812 |