1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate

C9H12F6N2O3S — CID 87285145

IUPAC1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
SMILESCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C6H11N2.C3H2F6O3S/c1-3-8-5-4-7(2)6-8;4-1(2(5,6)7)3(8,9)13(10,11)12/h4-6H,3H2,1-2H3;1H,(H,10,11,12)/q+1;/p-1
InChIKeySEGKWNUGNNFXPC-UHFFFAOYSA-M
MW342.26 g/mol
LogP1.36
Rot. Bonds3

About 1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate

1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate (PubChem CID 87285145) has the molecular formula C9H12F6N2O3S and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
PubChem CID87285145
Molecular FormulaC9H12F6N2O3S
Molecular Weight342.26 g/mol
Exact Mass342.05
IUPAC Name1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
SMILESCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C6H11N2.C3H2F6O3S/c1-3-8-5-4-7(2)6-8;4-1(2(5,6)7)3(8,9)13(10,11)12/h4-6H,3H2,1-2H3;1H,(H,10,11,12)/q+1;/p-1
InChIKeySEGKWNUGNNFXPC-UHFFFAOYSA-M
XLogP1.36
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 51.36
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate (CID 87285145) is 1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate is CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is SEGKWNUGNNFXPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C3H2F6O3S/c1-3-8-5-4-7(2)6-8;4-1(2(5,6)7)3(8,9)13(10,11)12/h4-6H,3H2,1-2H3;1H,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate?
1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 342.26 g/mol, XLogP of 1.36, 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;1,1,2,3,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 87285145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).