chempirical

Sodium 2,4,6-trimethylbenzenesulfonate

C9H11NaO3SCAS 6148-75-0222.23 g/mol

Open in Covalent MOL file
SO−OONa+
Sulfonic acid

Properties

Molecular formula
C9H11NaO3S
Molar mass
222.23 g/mol
Exact mass
222.0327 Da
logP
1.48Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
6148-75-0
SMILES
Cc1cc(C)c(S([O-])(=O)=O)c(C)c1.[Na+]
InChIKey
ZUUNGHDXMBZQIK-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3S.Na/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;/h4-5H,1-3H3,(H,10,11,12);

Weigh it out

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

Names and synonyms

5 names
  • Benzenesulfonic acid, 2,4,6-trimethyl-, sodium salt (1:1)
  • 2-Mesitylenesulfonic acid, sodium salt
  • Benzenesulfonic acid, 2,4,6-trimethyl-, sodium salt
  • Sodium mesitylenesulfonate
  • Sodium 2-mesitylenesulfonate

Work with Sodium 2,4,6-trimethylbenzenesulfonate

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-dimethylbenzenesulfonate827-21-461 % similar Sodium 2,4-dimethylaniline-6-sulfonate64501-85-560 % similar Sodium 4-methylbenzenesulfonate12068-03-050 % similar Sodium xylenesulfonate1300-72-750 % similar 2,4,6-Trimethylbenzenesulfonic acid3453-83-650 % similar Sodium P-toluenesulfonate657-84-150 % similar Mesitylenesulfonyl chloride773-64-850 % similar Sodium 2-amino-4-chloro-5-methylbenzenesulfonate6627-59-443 % similar

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

Elsewhere

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