| SpectraBase Compound ID | HitYPx1aRdd |
|---|---|
| InChI | InChI=1S/C9H10O4S/c1-13-9(10)7-3-5-8(6-4-7)14(2,11)12/h3-6H,1-2H3 |
| InChIKey | GUGXKWUWYBKREL-UHFFFAOYSA-N |
| Mol Weight | 214.23 g/mol |
| Molecular Formula | C9H10O4S |
| Exact Mass | 214.02998 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | Eu0le0Qz9Q9 |
|---|---|
| Name | p-(Methylsulfonyl)benzoic acid, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 214.029979972 u |
| Formula | C9H10O4S |
| InChI | InChI=1S/C9H10O4S/c1-13-9(10)7-3-5-8(6-4-7)14(2,11)12/h3-6H,1-2H3 |
| InChIKey | GUGXKWUWYBKREL-UHFFFAOYSA-N |
| Molecular Weight | 214.235 g/mol |
| SMILES | C=1C(=CC=C(C1)S(=O)(=O)C)C(OC)=O |
| Spectrum/Structure Validation Score (Raman) | 0.973661 |