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

C10H11F9N2O3S — CID 23144966

IUPAC2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H10N2.C4HF9O3S/c1-3-6-7-4-5-8(6)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)
InChIKeyCGBIQADMUFXPTP-UHFFFAOYSA-N
MW410.26 g/mol
LogP2.36
Rot. Bonds4

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

2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 23144966) has the molecular formula C10H11F9N2O3S and a molecular weight of 410.26 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID23144966
Molecular FormulaC10H11F9N2O3S
Molecular Weight410.26 g/mol
Exact Mass410.03
IUPAC Name2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H10N2.C4HF9O3S/c1-3-6-7-4-5-8(6)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)
InChIKeyCGBIQADMUFXPTP-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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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Related Compounds

2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68840967
bis(trifluoromethylsulfonyl)azanide;2-ethyl-3-methyl-1H-imidazol-3-ium
CID 23118338
3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23144963
CID 90333372
CID 90333372
bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate
CID 69083321
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triethylazanium
CID 21470349
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);lead(2+)
CID 88695322
cesium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87123612
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237
mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
CID 22604479
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 23144966) is 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is CGBIQADMUFXPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C4HF9O3S/c1-3-6-7-4-5-8(6)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 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
2-ethyl-3-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 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 23144966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).