3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C10H11F9N2O3S — CID 87879991

IUPAC3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC[n+]1cc[nH]c1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H10N2.C4HF9O3S/c1-3-8-5-4-7-6(8)2;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-5H,3H2,1-2H3;(H,14,15,16)
InChIKeyCHDVQVOKAFQNMU-UHFFFAOYSA-N
MW410.26 g/mol
LogP2.59
Rot. Bonds4

About 3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87879991) has the molecular formula C10H11F9N2O3S and a molecular weight of 410.26 g/mol. Its IUPAC name is 3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87879991
Molecular FormulaC10H11F9N2O3S
Molecular Weight410.26 g/mol
Exact Mass410.03
IUPAC Name3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC[n+]1cc[nH]c1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H10N2.C4HF9O3S/c1-3-8-5-4-7-6(8)2;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-5H,3H2,1-2H3;(H,14,15,16)
InChIKeyCHDVQVOKAFQNMU-UHFFFAOYSA-N
XLogP2.59
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'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 3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87879991) is 3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC[n+]1cc[nH]c1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is CHDVQVOKAFQNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C4HF9O3S/c1-3-8-5-4-7-6(8)2;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-5H,3H2,1-2H3;(H,14,15,16).
What are the key properties of 3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 410.26 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87879991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).