SpectraBase Compound ID | AMsIRITSh00 |
---|---|
InChI | InChI=1S/C8H7ClO3S/c1-13(11,12)7-3-2-6(5-10)8(9)4-7/h2-5H,1H3 |
InChIKey | FSZMGEPPBLUUFS-UHFFFAOYSA-N |
Mol Weight | 218.65 g/mol |
Molecular Formula | C8H7ClO3S |
Exact Mass | 217.980443 g/mol |
SpectraBase Spectrum ID | EVa20Ek4TUb |
---|---|
Name | 2-Chloro-4-(methylsulfonyl)benzaldehyde |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 217.980442956 u |
Formula | C8H7ClO3S |
InChI | InChI=1S/C8H7ClO3S/c1-13(11,12)7-3-2-6(5-10)8(9)4-7/h2-5H,1H3 |
InChIKey | FSZMGEPPBLUUFS-UHFFFAOYSA-N |
Molecular Weight | 218.654 g/mol |
SMILES | CS(=O)(=O)C1=CC(=C(C=C1)C=O)Cl |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.926187 |