2,4,6-Trimethylbenzenesulfonic acid

C₉H₁₂O₃SCAS 3453-83-6200.25 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

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)

Weigh it out

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

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

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 Sodium 2,4,6-trimethylbenzenesulfonate6148-75-050 % 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-[(2-furanylmethyl)thio]propanoate94278-26-9

Elsewhere

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