(1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate

C7H13N2O3S+ — CID 57483573

IUPAC(1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate
SMILESCCn1cc[n+](C)c1OS(C)(=O)=O
InChIInChI=1S/C7H13N2O3S/c1-4-9-6-5-8(2)7(9)12-13(3,10)11/h5-6H,4H2,1-3H3/q+1
InChIKeyOYOHUKMYNWCFKU-UHFFFAOYSA-N
MW205.26 g/mol
LogP-0.33
Rot. Bonds3

About (1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate

(1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate (PubChem CID 57483573) has the molecular formula C7H13N2O3S+ and a molecular weight of 205.26 g/mol. Its IUPAC name is (1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate
PubChem CID57483573
Molecular FormulaC7H13N2O3S+
Molecular Weight205.26 g/mol
Exact Mass205.06
IUPAC Name(1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate
SMILESCCn1cc[n+](C)c1OS(C)(=O)=O
InChIInChI=1S/C7H13N2O3S/c1-4-9-6-5-8(2)7(9)12-13(3,10)11/h5-6H,4H2,1-3H3/q+1
InChIKeyOYOHUKMYNWCFKU-UHFFFAOYSA-N
XLogP-0.33
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate?
The IUPAC name of (1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate (CID 57483573) is (1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate.
What is the SMILES notation for (1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate?
The canonical SMILES for (1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate is CCn1cc[n+](C)c1OS(C)(=O)=O.
What is the InChIKey of (1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate?
The InChIKey is OYOHUKMYNWCFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O3S/c1-4-9-6-5-8(2)7(9)12-13(3,10)11/h5-6H,4H2,1-3H3/q+1.
What are the key properties of (1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate?
(1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate has a molecular weight of 205.26 g/mol, XLogP of -0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-methylimidazol-3-ium-2-yl) methanesulfonate is sourced from PubChem (CID 57483573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).