2,4,6-Trimethylbenzenesulfonic acid

C9H12O3SCAS 3453-83-6200.25 g/mol

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SOOOH
Sulfonic acid

Properties

Molecular formula
C9H12O3S
Molar mass
200.25 g/mol
Exact mass
200.0507 Da
Melting point
77 °C
logP
1.86Crippen 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
3453-83-6
SMILES
Cc1cc(C)c(S(=O)(=O)O)c(C)c1
InChIKey
LXFQSRIDYRFTJW-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)

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Names and synonyms

6 names
  • Benzenesulfonic acid, 2,4,6-trimethyl-
  • 2-Mesitylenesulfonic acid
  • Mesitylenesulfonic acid
  • Mesitylsulfonic acid
  • NSC 5233
  • 2,4,6-Trimethylbenzene-1-sulfonic acid

Work with 2,4,6-Trimethylbenzenesulfonic acid

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.

Sodium 2,4,6-trimethylbenzenesulfonate6148-75-0Salt

Similar compounds

2,4-Dimethylbenzenesulfonic acid88-61-958 % similar 2-Amino-3,5-dimethylbenzenesulfonic acid88-22-258 % similar Mesitylenesulfonyl chloride773-64-853 % similar 2,5-Dimethylbenzenesulfonic acid609-54-153 % similar Mesitylene-2-sulphonohydrazide16182-15-348 % similar p-Toluenesulfonic acid104-15-447 % similar 2-Amino-4,5-dimethylbenzenesulfonic acid56375-83-844 % similar Collidinium P-toluenesulfonate59229-09-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-[(4-Methylphenyl)sulfonyl]ethanol22381-54-0 Ethyl p-toluenesulfonate80-40-0 Methyl 3-(furfurylthio)propionate94278-26-9

Elsewhere

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