| SpectraBase Spectrum ID |
AXVEIJw7NLF |
| Name |
Dimethyl 4-(phenylsulfinyl)-(1R*,2R*)-4-cyclohexene-1,2-dicarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
322.087494849 u |
| Formula |
C16H18O5S |
| InChI |
InChI=1S/C16H18O5S/c1-20-15(17)13-9-8-12(10-14(13)16(18)21-2)22(19)11-6-4-3-5-7-11/h3-8,13-14H,9-10H2,1-2H3/t13-,14-,22?/m0/s1 |
| InChIKey |
FMCFTEDXCWHJHO-LYXHXKSRSA-N |
| Molecular Weight |
322.375 g/mol |
| SMILES |
C=1(S(=O)C=2C=CC=CC2)C[C@@](C(=O)OC)([H])[C@](CC1)(C(=O)OC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.813915 |
