| SpectraBase Spectrum ID |
CUehSNDJOi3 |
| Name |
2-[[(1E)-3-methoxy-3-oxo-1-propenyl]sulfinyl]benzoic acid, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
268.040544655 u |
| Formula |
C12H12O5S |
| InChI |
InChI=1S/C12H12O5S/c1-16-11(13)7-8-18(15)10-6-4-3-5-9(10)12(14)17-2/h3-8H,1-2H3/b8-7+ |
| InChIKey |
AVFHQNXRBNBABQ-BQYQJAHWSA-N |
| SMILES |
COC(\C=C\S(C1=C(C=CC=C1)C(OC)=O)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.967352 |
![2-[[(1E)-3-methoxy-3-oxo-1-propenyl]sulfinyl]benzoic acid, methyl ester](/api/spectrum/CUehSNDJOi3/structure.png?h=300&w=458 "2-[[(1E)-3-methoxy-3-oxo-1-propenyl]sulfinyl]benzoic acid, methyl ester")
