| SpectraBase Spectrum ID |
EHbpZRUUD6j |
| Name |
2-Benzoyl-3-tert-butyl-5-(p-anisylthio)benzoic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
448.170830552 u |
| Formula |
C27H28O4S |
| InChI |
InChI=1S/C27H28O4S/c1-27(2,3)23-16-21(32-17-18-11-13-20(30-4)14-12-18)15-22(26(29)31-5)24(23)25(28)19-9-7-6-8-10-19/h6-16H,17H2,1-5H3 |
| InChIKey |
ZWUIEPQTJOLIDP-UHFFFAOYSA-N |
| Molecular Weight |
448.577 g/mol |
| SMILES |
C(C=1C(=C(C=C(C1)SCC=1C=CC(=CC1)OC)C(C)(C)C)C(C=1C=CC=CC1)=O)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.872014 |
