tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate

C13H28F3NO3S — CID 134206869

IUPACtetraethylazanium;5,5,5-trifluoropentane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CCCCC(F)(F)F
InChIInChI=1S/C8H20N.C5H9F3O3S/c1-5-9(6-2,7-3)8-4;6-5(7,8)3-1-2-4-12(9,10)11/h5-8H2,1-4H3;1-4H2,(H,9,10,11)/q+1;/p-1
InChIKeyHAPGLOHOXLWWPN-UHFFFAOYSA-M
MW335.43 g/mol
LogP3.15
Rot. Bonds8

About tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate

tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate (PubChem CID 134206869) has the molecular formula C13H28F3NO3S and a molecular weight of 335.43 g/mol. Its IUPAC name is tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate.

Molecular Properties

Compound Nametetraethylazanium;5,5,5-trifluoropentane-1-sulfonate
PubChem CID134206869
Molecular FormulaC13H28F3NO3S
Molecular Weight335.43 g/mol
Exact Mass335.17
IUPAC Nametetraethylazanium;5,5,5-trifluoropentane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CCCCC(F)(F)F
InChIInChI=1S/C8H20N.C5H9F3O3S/c1-5-9(6-2,7-3)8-4;6-5(7,8)3-1-2-4-12(9,10)11/h5-8H2,1-4H3;1-4H2,(H,9,10,11)/q+1;/p-1
InChIKeyHAPGLOHOXLWWPN-UHFFFAOYSA-M
XLogP3.15
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dimethyl-N-(propan-2-yl)propan-2-aminium nonafluorobutane-1-sulfonate
CID 21079907
Tetraethylammonium perfluoroheptane sulfonate
CID 21455515
Tetraethylammonium perfluorohexane sulfonate
CID 23110977
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
Perfluorobutanesulfonic acid tetrapropylammonium salt
CID 21079926
1,1,2,2,2-Pentafluoroethanesulfonate;tetraethylazanium
CID 21105824
1,1,2,2,3,3,3-Heptafluoropropane-1-sulfonate;tetraethylazanium
CID 21105825
Tetraethylammonium (perfluorobutyl)sulfonate
CID 22226161
Tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate
CID 22998699
Triethyl(3-sulfopropyl)azanium;trifluoromethanesulfonate
CID 87059977

Frequently Asked Questions

What is the IUPAC name of tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate?
The IUPAC name of tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate (CID 134206869) is tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate.
What is the SMILES notation for tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate?
The canonical SMILES for tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate is CC[N+](CC)(CC)CC.O=S(=O)([O-])CCCCC(F)(F)F.
What is the InChIKey of tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate?
The InChIKey is HAPGLOHOXLWWPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C5H9F3O3S/c1-5-9(6-2,7-3)8-4;6-5(7,8)3-1-2-4-12(9,10)11/h5-8H2,1-4H3;1-4H2,(H,9,10,11)/q+1;/p-1.
What are the key properties of tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate?
tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate has a molecular weight of 335.43 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate is sourced from PubChem (CID 134206869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).