Sodium 2,4-dimethylbenzenesulfonate

C8H9NaO3SCAS 827-21-4208.21 g/mol

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SO−OONa+
Sulfonic acid

Properties

Molecular formula
C8H9NaO3S
Molar mass
208.21 g/mol
Exact mass
208.0170 Da
logP
1.17Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

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
827-21-4
SMILES
Cc1ccc(S([O-])(=O)=O)c(C)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

8 names
  • Benzenesulfonic acid, 2,4-dimethyl-, sodium salt (1:1)
  • 2,4-Xylenesulfonic acid, sodium salt
  • Benzenesulfonic acid, 2,4-dimethyl-, sodium salt
  • Sodium m-xylene-4-sulfonate
  • Sodium 2,4-xylenesulfonate
  • m-Xylene-4-sulfonic acid sodium salt
  • Sodium 1,3-dimethyl-4-benzenesulfonate
  • SXA 60 sodium salt

Work with Sodium 2,4-dimethylbenzenesulfonate

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.

2,4-Dimethylbenzenesulfonic acid88-61-9Free acid

Similar compounds

Sodium 2,4,6-trimethylbenzenesulfonate6148-75-061 % similar Sodium 2,4-dimethylaniline-6-sulfonate64501-85-559 % similar Sodium 4-methylbenzenesulfonate12068-03-055 % similar Sodium p-toluenesulfonate657-84-155 % similar 2,4-Dimethylbenzenesulfonyl chloride609-60-954 % similar Sodium xylenesulfonate1300-72-750 % similar Disodium 1,5-naphthalenedisulfonate1655-29-447 % similar Sodium 2-amino-4-chloro-5-methylbenzenesulfonate6627-59-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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