1-Ethyl-3-methylimidazolium P-toluenesulfonate

C₁₃H₁₈N₂O₃SCAS 328090-25-1282.36 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₈N₂O₃S
Molar mass: 282.36 g/mol
Exact mass: 282.1038 Da
logP: 1.23Crippen estimate
Polar surface area: 66.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation95.1% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

328090-25-1

SMILES

CCN1C=C[N+](=C1)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChIKey

HXMUPILCYSJMLQ-UHFFFAOYSA-M

InChI

InChI=1S/C7H8O3S.C6H11N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-8-5-4-7(2)6-8/h2-5H,1H3,(H,8,9,10);4-6H,3H2,1-2H3/q;+1/p-1

Weigh it out

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

Work with 1-Ethyl-3-methylimidazolium P-toluenesulfonate

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.

p-Toluenesulfonic acid monohydrate6192-52-5Hydrate p-Toluenesulfonic acid104-15-4Free acid Sodium p-toluenesulfonate657-84-1Salt 1-Ethyl-3-methylimidazolium chloride65039-09-0Salt Pyridinium p-toluenesulfonate24057-28-1Salt 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide174899-82-2Salt Collidinium P-toluenesulfonate59229-09-3Salt Ferric p-toluenesulfonate77214-82-5Salt Trump IR134127-48-3Salt O-Benzylglycine toluene-p-sulphonate1738-76-7Salt L-Alanine benzyl ester tosylate42854-62-6Salt Valine benzyl ester 4-toluenesulfonate16652-76-9Salt

Similar compounds

1-Butyl-3-methylimidazolium methanesulfonate342789-81-541 % similar 1-Butyl-3-methylimidazolium hydrogen sulfate262297-13-240 % similar 1-Butyl-3-methylimidazolium trifluoromethanesulfonate174899-66-238 % similar Pyridinium, 4-formyl-1-methyl-, benzenesulfonate (1:1)82228-89-537 % similar 1-Hexyl-3-methylimidazolium trifluoromethanesulfonate460345-16-837 % similar 1-Methyl-3-propylimidazolium iodide119171-18-535 % similar 1-Propyl-3-methylimidazolium bromide85100-76-135 % similar 1-Benzyl-3-methylimidazolium chloride36443-80-835 % similar

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

Elsewhere

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