2-Chloro-5-nitrobenzenesulfonic acid sodium salt

C6H3ClNNaO5SCAS 946-30-5259.59 g/mol

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O−N+OClSO−OONa+
Aryl halideNitroSulfonic acid

Properties

Molecular formula
C6H3ClNNaO5S
Molar mass
259.59 g/mol
Exact mass
258.9318 Da
logP
1.11Crippen estimate
Polar surface area
97.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
946-30-5
SMILES
[O-][N+](=O)c1ccc(Cl)c(S([O-])(=O)=O)c1.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

6 names
  • Benzenesulfonic acid, 2-chloro-5-nitro-, sodium salt (1:1)
  • Benzenesulfonic acid, 2-chloro-5-nitro-, sodium salt
  • Sodium 2-chloro-5-nitrobenzenesulfonate
  • Sodium 6-chloro-3-nitrobenzenesulfonate
  • 6-Chloro-3-nitrobenzenesulfonic acid sodium salt
  • Sodium 1-chloro-4-nitrobenzene-2-sulfonate

Work with 2-Chloro-5-nitrobenzenesulfonic acid sodium salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Chloro-5-nitrobenzenesulfonic acid96-73-1Free acid

Similar compounds

Sodium 2-amino-5-nitrobenzenesulfonate30693-53-970 % similar 2-Chloro-5-nitrobenzenesulfonyl chloride4533-95-365 % similar Sodium 2,4-dinitrobenzenesulfonate885-62-165 % similar 2-Chloro-5-nitrobenzenesulfonamide96-72-063 % similar Nitrol S127-68-459 % similar 1,2-Dichloro-4-nitrobenzene99-54-757 % similar 2,4-Dinitrochlorobenzene97-00-754 % similar 1-Chloro-2-methyl-4-nitrobenzene13290-74-951 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Sodium 4-chloro-3-nitrobenzenesulfonate17691-19-9

Elsewhere

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