chempirical

Sodium 2,4-dimethylbenzenesulfonate

C8H9NaO3SCAS 827-21-4208.21 g/mol

Open in Covalent MOL file
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

Identifiers

CAS number
827-21-4
SMILES
Cc1ccc(S([O-])(=O)=O)c(C)c1.[Na+]
InChIKey
RWUJQMPBLUSXBK-UHFFFAOYSA-N
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);

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Type any one amount. The others follow from the molar mass.

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

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 2,4-Dimethylbenzenesulfonic acid88-61-954 % similar Sodium xylenesulfonate1300-72-750 % similar Disodium 1,5-naphthalenedisulfonate1655-29-447 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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