| SpectraBase Spectrum ID |
D7f2VCsFyyD |
| Name |
2-Phenyl-3-(4'-methoxybenzyl)-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 |
423.077658439 u |
| Formula |
C22H17NO6S |
| InChI |
InChI=1S/C22H17NO6S/c1-28-18-10-7-15(8-11-18)13-21-22(16-5-3-2-4-6-16)29-19-14-17(23(24)25)9-12-20(19)30(21,26)27/h2-12,14H,13H2,1H3 |
| InChIKey |
CCNOANCFIAKDJJ-UHFFFAOYSA-N |
| Molecular Weight |
423.439 g/mol |
| SMILES |
C=1(S(C=2C(OC1C=1C=CC=CC1)=CC(=CC2)N(=O)=O)(=O)=O)CC1=CC=C(C=C1)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.875526 |
