| SpectraBase Spectrum ID |
GrYLuzA9OEr |
| Name |
Pentalene, 3,6-bis(phenylsulfonyl)-3A,6A-dimethyl-1,3A,4,6A-tetrahydro- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
414.095951532 u |
| Formula |
C22H22O4S2 |
| InChI |
InChI=1S/C22H22O4S2/c1-21-15-13-20(28(25,26)18-11-7-4-8-12-18)22(21,2)16-14-19(21)27(23,24)17-9-5-3-6-10-17/h3-14H,15-16H2,1-2H3 |
| InChIKey |
DJFHTKBRNOQLSI-UHFFFAOYSA-N |
| Molecular Weight |
414.534 g/mol |
| SMILES |
C12(C(CC=C2S(=O)(=O)C2=CC=CC=C2)(C(S(=O)(=O)C2=CC=CC=C2)=CC1)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.886944 |
