| SpectraBase Spectrum ID |
4rkZzySIhml |
| Name |
2,2-Diethyl-5-phenyl-m-dithiane-4,6-dicarboxylic acid, diethyl ester, 1,1,3,3-tetraoxide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
460.122560202 u |
| Formula |
C20H28O8S2 |
| InChI |
InChI=1S/C20H28O8S2/c1-5-20(6-2)29(23,24)16(18(21)27-7-3)15(14-12-10-9-11-13-14)17(30(20,25)26)19(22)28-8-4/h9-13,15-17H,5-8H2,1-4H3 |
| InChIKey |
PCQXQHSTLIURJW-UHFFFAOYSA-N |
| Molecular Weight |
460.556 g/mol |
| SMILES |
C=1C(=CC=CC1)C1C(S(C(S(C1C(OCC)=O)(=O)=O)(CC)CC)(=O)=O)C(OCC)=O |
| Spectrum/Structure Validation Score (Raman) |
0.807301 |
