| SpectraBase Spectrum ID |
AdkL3v0Wr6l |
| Name |
N-(1-(6-Bromobenzo[D][1,3]dioxol-5-yl)-2-(phenylsulfonyl)ethyl)aniline |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
459.013992234 u |
| Formula |
C21H18BrNO4S |
| InChI |
InChI=1S/C21H18BrNO4S/c22-18-12-21-20(26-14-27-21)11-17(18)19(23-15-7-3-1-4-8-15)13-28(24,25)16-9-5-2-6-10-16/h1-12,19,23H,13-14H2 |
| InChIKey |
JKTWBHKNOFWWCL-UHFFFAOYSA-N |
| Molecular Weight |
460.342 g/mol |
| SMILES |
C(NC1=CC=CC=C1)(C1=CC2=C(C=C1Br)OCO2)CS(C1=CC=CC=C1)(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.926281 |
![N-(1-(6-Bromobenzo[d][1,3]dioxol-5-yl)-2-(phenylsulfonyl)ethyl)aniline](/api/spectrum/AdkL3v0Wr6l/structure.png?h=300&w=458 "N-(1-(6-Bromobenzo[d][1,3]dioxol-5-yl)-2-(phenylsulfonyl)ethyl)aniline")
