(1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate

C9H17N2O3S+ — CID 123790003

IUPAC(1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate
SMILESCCn1cc[n+](CC)c1OS(=O)(=O)CC
InChIInChI=1S/C9H17N2O3S/c1-4-10-7-8-11(5-2)9(10)14-15(12,13)6-3/h7-8H,4-6H2,1-3H3/q+1
InChIKeyJANBQEPDHJQXAP-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.54
Rot. Bonds5

About (1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate

(1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate (PubChem CID 123790003) has the molecular formula C9H17N2O3S+ and a molecular weight of 233.31 g/mol. Its IUPAC name is (1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate.

Molecular Properties

Compound Name(1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate
PubChem CID123790003
Molecular FormulaC9H17N2O3S+
Molecular Weight233.31 g/mol
Exact Mass233.10
IUPAC Name(1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate
SMILESCCn1cc[n+](CC)c1OS(=O)(=O)CC
InChIInChI=1S/C9H17N2O3S/c1-4-10-7-8-11(5-2)9(10)14-15(12,13)6-3/h7-8H,4-6H2,1-3H3/q+1
InChIKeyJANBQEPDHJQXAP-UHFFFAOYSA-N
XLogP0.54
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.54
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 (1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate?
The IUPAC name of (1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate (CID 123790003) is (1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate.
What is the SMILES notation for (1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate?
The canonical SMILES for (1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate is CCn1cc[n+](CC)c1OS(=O)(=O)CC.
What is the InChIKey of (1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate?
The InChIKey is JANBQEPDHJQXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O3S/c1-4-10-7-8-11(5-2)9(10)14-15(12,13)6-3/h7-8H,4-6H2,1-3H3/q+1.
What are the key properties of (1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate?
(1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate has a molecular weight of 233.31 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate is sourced from PubChem (CID 123790003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).