| SpectraBase Compound ID | 4RdkjxSMjGS |
|---|---|
| InChI | InChI=1S/C10H12O4S/c1-3-14-10(11)8-5-4-6-9(7-8)15(2,12)13/h4-7H,3H2,1-2H3 |
| InChIKey | XCBPURUOABFDDU-UHFFFAOYSA-N |
| Mol Weight | 228.26 g/mol |
| Molecular Formula | C10H12O4S |
| Exact Mass | 228.04563 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2bkLAa2yQSU |
|---|---|
| Name | Ethyl 3-methylsulfonylbenzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 228.045630036 u |
| Formula | C10H12O4S |
| InChI | InChI=1S/C10H12O4S/c1-3-14-10(11)8-5-4-6-9(7-8)15(2,12)13/h4-7H,3H2,1-2H3 |
| InChIKey | XCBPURUOABFDDU-UHFFFAOYSA-N |
| Molecular Weight | 228.262 g/mol |
| SMILES | C(C1=CC(=CC=C1)S(=O)(=O)C)(=O)OCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.811836 |