2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid

C8H15N2O3S+ — CID 90965873

IUPAC2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid
SMILESCCn1cc[n+](C)c1CCS(=O)(=O)O
InChIInChI=1S/C8H14N2O3S/c1-3-10-6-5-9(2)8(10)4-7-14(11,12)13/h5-6H,3-4,7H2,1-2H3/p+1
InChIKeyKILYQZPINUWTMI-UHFFFAOYSA-O
MW219.29 g/mol
LogP-0.24
Rot. Bonds4

About 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid

2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid (PubChem CID 90965873) has the molecular formula C8H15N2O3S+ and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid
PubChem CID90965873
Molecular FormulaC8H15N2O3S+
Molecular Weight219.29 g/mol
Exact Mass219.08
IUPAC Name2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid
SMILESCCn1cc[n+](C)c1CCS(=O)(=O)O
InChIInChI=1S/C8H14N2O3S/c1-3-10-6-5-9(2)8(10)4-7-14(11,12)13/h5-6H,3-4,7H2,1-2H3/p+1
InChIKeyKILYQZPINUWTMI-UHFFFAOYSA-O
XLogP-0.24
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250
1-Butyl-3-methylimidazolium hydrogen sulfate
CID 11424880
1-Ethyl-2,3-dimethylimidazolium triflate
CID 16210995
1-Butyl-3-methylimidazolium methanesulfonate
CID 11492381
1-Ethyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 71310875
1-(4-Sulfobutyl)-3-methylimidazolium hydrogen sulfate
CID 11290044
1,3-Dimethylimidazolium methanesulfonate
CID 11412872
4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate
CID 11475374
1-(4-Sulfobutyl)-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 87059943
1-Butyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 87095945

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid?
The IUPAC name of 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid (CID 90965873) is 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid?
The canonical SMILES for 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid is CCn1cc[n+](C)c1CCS(=O)(=O)O.
What is the InChIKey of 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid?
The InChIKey is KILYQZPINUWTMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2O3S/c1-3-10-6-5-9(2)8(10)4-7-14(11,12)13/h5-6H,3-4,7H2,1-2H3/p+1.
What are the key properties of 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid?
2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid has a molecular weight of 219.29 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)ethanesulfonic acid is sourced from PubChem (CID 90965873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).