| SpectraBase Spectrum ID |
8JJa5BC0fbN |
| Name |
2-Phenyl-3-benzyl-7-nitro-1,4-benzoxathiine-4,4-dioxide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
393.067093756 u |
| Formula |
C21H15NO5S |
| InChI |
InChI=1S/C21H15NO5S/c23-22(24)17-11-12-19-18(14-17)27-21(16-9-5-2-6-10-16)20(28(19,25)26)13-15-7-3-1-4-8-15/h1-12,14H,13H2 |
| InChIKey |
BJCOMWYYTFAVNV-UHFFFAOYSA-N |
| Molecular Weight |
393.413 g/mol |
| SMILES |
C=1(S(C=2C(OC1C=1C=CC=CC1)=CC(=CC2)N(=O)=O)(=O)=O)CC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.907098 |
