| SpectraBase Spectrum ID |
5HgK38h7ng3 |
| Name |
5H-[1,3]Oxathiolo[4,5-E]isoindole-6,8(5ah,7H)-dione, 8A,8B-dihydro-4-methyl-7-phenyl-, 1-oxide, (1.alpha.,5A.alpha.,8A.alpha.,8B.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
317.072179137 u |
| Formula |
C16H15NO4S |
| InChI |
InChI=1S/C16H15NO4S/c1-9-7-11-12(14-13(9)21-8-22(14)20)16(19)17(15(11)18)10-5-3-2-4-6-10/h2-6,11-12,14H,7-8H2,1H3/t11-,12-,14+,22?/m1/s1 |
| InChIKey |
KFRKFXYQRKJBJX-XFXGSCNHSA-N |
| Molecular Weight |
317.359 g/mol |
| SMILES |
[C@]12(C(N(C3=CC=CC=C3)C([C@@]1(CC(C)=C1[C@]2([S@@](CO1)=O)[H])[H])=O)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.923292 |
![5H-[1,3]Oxathiolo[4,5-e]isoindole-6,8(5aH,7H)-dione, 8a,8b-dihydro-4-methyl-7-phenyl-, 1-oxide, (1.alpha.,5a.alpha.,8a.alpha.,8b.alpha.)-](/api/spectrum/5HgK38h7ng3/structure.png?h=300&w=458 "5H-[1,3]Oxathiolo[4,5-e]isoindole-6,8(5aH,7H)-dione, 8a,8b-dihydro-4-methyl-7-phenyl-, 1-oxide, (1.alpha.,5a.alpha.,8a.alpha.,8b.alpha.)-")
