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5-Nitro-o-toluenesulfonic acid, sodium salt, hydrate

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

5-Nitro-o-toluenesulfonic acid, sodium salt, hydrate
SpectraBase Compound ID 17GmY1PsgCA
InChI InChI=1S/C7H7NO5S.Na.H2O/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13;;/h2-4H,1H3,(H,11,12,13);;1H2/q;+1;/p-1
InChIKey JZVOECKYWUEMIS-UHFFFAOYSA-M
Mol Weight 257.19176928 g/mol
Molecular Formula C7H8NNaO6S
Exact Mass 256.997002 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID J4aS4q6ChjF
Name 5-Nitro-o-toluenesulfonic acid, sodium salt, hydrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 256.997002430 u
Formula C7H8NNaO6S
InChI InChI=1S/C7H7NO5S.Na.H2O/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13;;/h2-4H,1H3,(H,11,12,13);;1H2/q;+1;/p-1
InChIKey JZVOECKYWUEMIS-UHFFFAOYSA-M
Molecular Weight 257.192 g/mol
SMILES N(=O)(=O)C=1C=CC(=C(C1)S(=O)(=O)[O-])C.[Na+].O
Spectrum/Structure Validation Score (Raman) 0.782054