1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium

C14H24F9NO3S — CID 122481241

IUPAC1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C6H5F9O3S/c1-5-9(6-2,7-3)8-4;1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)19(16,17)18/h5-8H2,1-4H3;2H,1H3,(H,16,17,18)/q+1;/p-1
InChIKeyQKABGFSPAHTPLJ-UHFFFAOYSA-M
MW457.40 g/mol
LogP4.27
Rot. Bonds9

About 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium

1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium (PubChem CID 122481241) has the molecular formula C14H24F9NO3S and a molecular weight of 457.40 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium
PubChem CID122481241
Molecular FormulaC14H24F9NO3S
Molecular Weight457.40 g/mol
Exact Mass457.13
IUPAC Name1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C6H5F9O3S/c1-5-9(6-2,7-3)8-4;1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)19(16,17)18/h5-8H2,1-4H3;2H,1H3,(H,16,17,18)/q+1;/p-1
InChIKeyQKABGFSPAHTPLJ-UHFFFAOYSA-M
XLogP4.27
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium (CID 122481241) is 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium?
The InChIKey is QKABGFSPAHTPLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C6H5F9O3S/c1-5-9(6-2,7-3)8-4;1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)19(16,17)18/h5-8H2,1-4H3;2H,1H3,(H,16,17,18)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium?
1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium has a molecular weight of 457.40 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 122481241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).