tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate

C12H25F4NO3S — CID 141492052

IUPACtetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)CCC(F)(F)F
InChIInChI=1S/C8H20N.C4H6F4O3S/c1-5-9(6-2,7-3)8-4;5-3(12(9,10)11)1-2-4(6,7)8/h5-8H2,1-4H3;3H,1-2H2,(H,9,10,11)/q+1;/p-1
InChIKeyFZDFODQIFMXBOA-UHFFFAOYSA-M
MW339.40 g/mol
LogP3.05
Rot. Bonds7

About tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate

tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate (PubChem CID 141492052) has the molecular formula C12H25F4NO3S and a molecular weight of 339.40 g/mol. Its IUPAC name is tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate.

Molecular Properties

Compound Nametetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate
PubChem CID141492052
Molecular FormulaC12H25F4NO3S
Molecular Weight339.40 g/mol
Exact Mass339.15
IUPAC Nametetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)CCC(F)(F)F
InChIInChI=1S/C8H20N.C4H6F4O3S/c1-5-9(6-2,7-3)8-4;5-3(12(9,10)11)1-2-4(6,7)8/h5-8H2,1-4H3;3H,1-2H2,(H,9,10,11)/q+1;/p-1
InChIKeyFZDFODQIFMXBOA-UHFFFAOYSA-M
XLogP3.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N,N,-Triethylethanaminium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 138402797
N,N-Dimethyl-N-(propan-2-yl)propan-2-aminium nonafluorobutane-1-sulfonate
CID 21079907
Tetrabutylammonium nonafluorobutanesulfonate
CID 16218637
N,N-Dibutyl-N-methylbutan-1-aminium nonafluorobutane-1-sulfonate
CID 21079910
Tetraethylammonium perfluoroheptane sulfonate
CID 21455515
Tetraethylammonium perfluorohexane sulfonate
CID 23110977
N,N-Diethyl Perfluorobutane Sulfonamide
CID 19813947
N,N-diethyl-a-hydrotetrafluoroethane-sulfonamide
CID 129803531
Ethyl-methyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21079908
Ethyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21079909
Methyl(tripropyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21079911
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium
CID 21079922

Frequently Asked Questions

What is the IUPAC name of tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate?
The IUPAC name of tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate (CID 141492052) is tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate.
What is the SMILES notation for tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate?
The canonical SMILES for tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)CCC(F)(F)F.
What is the InChIKey of tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate?
The InChIKey is FZDFODQIFMXBOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4H6F4O3S/c1-5-9(6-2,7-3)8-4;5-3(12(9,10)11)1-2-4(6,7)8/h5-8H2,1-4H3;3H,1-2H2,(H,9,10,11)/q+1;/p-1.
What are the key properties of tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate?
tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate has a molecular weight of 339.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 141492052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).