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2,4-Xylenesulfonic acid, sodium salt

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 Raman

2,4-Xylenesulfonic acid, sodium salt
SpectraBase Compound ID IEdKTHhxWal
InChI InChI=1S/C8H10O3S.Na/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKey GJQXYSKWRDJNAJ-UHFFFAOYSA-M
Mol Weight 208.20676928 g/mol
Molecular Formula C8H9NaO3S
Exact Mass 208.01701 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 3GVBVp0sG6x
Name 2,4-Xylenesulfonic acid, sodium salt
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 208.017009601 u
Formula C8H9NaO3S
InChI InChI=1S/C8H10O3S.Na/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKey GJQXYSKWRDJNAJ-UHFFFAOYSA-M
Molecular Weight 208.207 g/mol
SMILES C1=C(C)C=CC(=C1C)S([O-])(=O)=O.[Na+]
Spectrum/Structure Validation Score (Raman) 0.835901