1-ethylsulfonyl-3-methylimidazol-3-ium

C6H11N2O2S+ — CID 175458689

IUPAC1-ethylsulfonyl-3-methylimidazol-3-ium
SMILESCCS(=O)(=O)n1cc[n+](C)c1
InChIInChI=1S/C6H11N2O2S/c1-3-11(9,10)8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1
InChIKeyPITLXHJWEZBSNW-UHFFFAOYSA-N
MW175.23 g/mol
LogP-0.49
Rot. Bonds2

About 1-ethylsulfonyl-3-methylimidazol-3-ium

1-ethylsulfonyl-3-methylimidazol-3-ium (PubChem CID 175458689) has the molecular formula C6H11N2O2S+ and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-ethylsulfonyl-3-methylimidazol-3-ium
PubChem CID175458689
Molecular FormulaC6H11N2O2S+
Molecular Weight175.23 g/mol
Exact Mass175.05
IUPAC Name1-ethylsulfonyl-3-methylimidazol-3-ium
SMILESCCS(=O)(=O)n1cc[n+](C)c1
InChIInChI=1S/C6H11N2O2S/c1-3-11(9,10)8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1
InChIKeyPITLXHJWEZBSNW-UHFFFAOYSA-N
XLogP-0.49
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-propylsulfonylimidazol-1-ium
CID 163523844
3-methylimidazol-3-ium-1-sulfonate
CID 4208971
1-methanidylsulfonyl-3-methylimidazol-3-ium;yttrium
CID 59879815
4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 126509117
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
1-ethyl-3-methylimidazol-3-ium;sulfuric acid;sulfur monoxide
CID 160555581
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
acetic acid;1-ethyl-3-methylimidazol-3-ium;sulfuric acid
CID 139449922
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580
1-ethyl-3-methylimidazol-3-ium;bis(trifluoromethanesulfonamide)
CID 87337810
1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide
CID 169097436
2,2,2-trichloroethyl 3-methylimidazol-3-ium-1-sulfonate;trifluoromethanesulfonate
CID 11561326

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-methylimidazol-3-ium?
The IUPAC name of 1-ethylsulfonyl-3-methylimidazol-3-ium (CID 175458689) is 1-ethylsulfonyl-3-methylimidazol-3-ium.
What is the SMILES notation for 1-ethylsulfonyl-3-methylimidazol-3-ium?
The canonical SMILES for 1-ethylsulfonyl-3-methylimidazol-3-ium is CCS(=O)(=O)n1cc[n+](C)c1.
What is the InChIKey of 1-ethylsulfonyl-3-methylimidazol-3-ium?
The InChIKey is PITLXHJWEZBSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2O2S/c1-3-11(9,10)8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1.
What are the key properties of 1-ethylsulfonyl-3-methylimidazol-3-ium?
1-ethylsulfonyl-3-methylimidazol-3-ium has a molecular weight of 175.23 g/mol, XLogP of -0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-methylimidazol-3-ium is sourced from PubChem (CID 175458689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).