Nitrol S

C6H4NNaO5SCAS 127-68-4225.15 g/mol

Open in Covalent MOL file
O−N+OSO−OONa+
NitroSulfonic acid

Properties

Molecular formula
C6H4NNaO5S
Molar mass
225.15 g/mol
Exact mass
224.9708 Da
Melting point
52.3 °C
Boiling point
217.5 °C
logP
0.46Crippen 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
127-68-4
SMILES
[O-][N+](=O)c1cccc(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

14 names · show all
  • Benzenesulfonic acid, 3-nitro-, sodium salt (1:1)
  • Benzenesulfonic acid, m-nitro-, sodium salt
  • Benzenesulfonic acid, 3-nitro-, sodium salt
  • Nacan
  • Sodium m-nitrobenzenesulfonate
  • Sodium 3-nitrobenzenesulfonate
  • m-Nitrobenzenesulfonic acid sodium salt
  • Ludigol
  • 3-Nitrobenzenesulfonic acid sodium salt
  • Sodium 3-nitrophenylsulfonate
  • Register liquid
  • Resist S
  • Fangranyan S
  • Resist salt L

Work with Nitrol S

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 Boiling point under vacuumAt any pressure, from its normal boiling point 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.

3-Nitrobenzenesulfonic acid98-47-5Free acid

Similar compounds

1,1′-Sulfonylbis[3-nitrobenzene]1228-53-166 % similar Disodium m-benzenedisulfonate831-59-463 % similar 3-Nitrobenzenesulfonyl chloride121-51-761 % similar 3-Nitrobenzenesulfonamide121-52-861 % similar Sodium 4-chloro-3-nitrobenzenesulfonate17691-19-959 % similar Sodium 2-amino-5-nitrobenzenesulfonate30693-53-959 % similar 2-Chloro-5-nitrobenzenesulfonic acid sodium salt946-30-559 % similar Sodium 2,4-dinitrobenzenesulfonate885-62-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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