chempirical

1-((2,4,6-Trimethylphenyl)sulphonyl)-1H-imidazole

C12H14N2O2SCAS 50257-39-1250.32 g/mol

Open in Covalent MOL file
SOONN

Properties

Molecular formula
C12H14N2O2S
Molar mass
250.32 g/mol
Exact mass
250.0776 Da
Melting point
99–101 °C
logP
2.05Crippen estimate
Polar surface area
52.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
50257-39-1
SMILES
Cc1cc(C)c(S(=O)(=O)n2ccnc2)c(C)c1
InChIKey
XFHVQSPNDDOABS-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O2S/c1-9-6-10(2)12(11(3)7-9)17(15,16)14-5-4-13-8-14/h4-8H,1-3H3

Weigh it out

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

Names and synonyms

5 names
  • 1-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-imidazole
  • 1H-Imidazole, 1-[(2,4,6-trimethylphenyl)sulfonyl]-
  • NSC 240873
  • 1-(2,4,6-Trimethylphenyl)sulfonylimidazole
  • 1-(Mesitylsulfonyl)-1H-imidazole

Work with 1-((2,4,6-Trimethylphenyl)sulphonyl)-1H-imidazole

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

1-(p-Toluenesulfonyl)imidazole2232-08-859 % similar 1-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-1,2,4-triazole54230-59-056 % similar 1-(2',4',6'-Triisopropylbenzenesulfonyl)imidazole50257-40-453 % similar 3-Nitro-1-(2,4,6-trimethylbenzene-1-sulfonyl)-1H-1,2,4-triazole74257-00-445 % similar 1-(Methylsulfonyl)-1H-imidazole40736-26-342 % similar 1,1′-Sulfonyldiimidazole7189-69-742 % similar 2,4,6-Trimethylbenzenesulfonic acid3453-83-641 % similar Mesitylenesulfonyl chloride773-64-841 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook