chempirical

2-(3-Methyl-3H-diazirin-3-yl)ethyl 4-methylbenzene-1-sulfonate

C11H14N2O3SCAS 25055-84-9254.30 g/mol

Open in Covalent MOL file
SOOONN
Sulfonate ester

Properties

Molecular formula
C11H14N2O3S
Molar mass
254.30 g/mol
Exact mass
254.0725 Da
logP
2.27Crippen estimate
Polar surface area
68.1 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
5

Identifiers

CAS number
25055-84-9
SMILES
Cc1ccc(S(=O)(=O)OCCC2(C)N=N2)cc1
InChIKey
MZQMGXQUJVZNBT-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O3S/c1-9-3-5-10(6-4-9)17(14,15)16-8-7-11(2)12-13-11/h3-6H,7-8H2,1-2H3

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Names and synonyms

3 names
  • 3H-Diazirine-3-ethanol, 3-methyl-, 3-(4-methylbenzenesulfonate)
  • 3H-Diazirine-3-ethanol, 3-methyl-, p-toluenesulfonate (ester)
  • 3H-Diazirine-3-ethanol, 3-methyl-, 4-methylbenzenesulfonate (ester)

Work with 2-(3-Methyl-3H-diazirin-3-yl)ethyl 4-methylbenzene-1-sulfonate

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

Ethylene glycol ditosylate6315-52-266 % similar 1,3-Propanediol ditosylate5469-66-962 % similar Triethylene glycol ditosylate19249-03-761 % similar 2,2′-Oxybis(ethyl tosylate)7460-82-461 % similar Propyl 4-methylbenzenesulfonate599-91-759 % similar 2-Methoxyethyl P-toluenesulfonate17178-10-857 % similar 2-Chloroethyl P-toluenesulfonate80-41-157 % similar Butyl P-toluenesulfonate778-28-956 % similar

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

Elsewhere

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