1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium

C14H28F5NO3S — CID 122481594

IUPAC1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium
SMILESCCCC(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C6H9F5O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4(7)5(8,9)6(10,11)15(12,13)14/h5-8H2,1-4H3;4H,2-3H2,1H3,(H,12,13,14)/q+1;/p-1
InChIKeyZPNZXFTUOZQQEW-UHFFFAOYSA-M
MW385.44 g/mol
LogP3.78
Rot. Bonds9

About 1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium

1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium (PubChem CID 122481594) has the molecular formula C14H28F5NO3S and a molecular weight of 385.44 g/mol. Its IUPAC name is 1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium
PubChem CID122481594
Molecular FormulaC14H28F5NO3S
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium
SMILESCCCC(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C6H9F5O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4(7)5(8,9)6(10,11)15(12,13)14/h5-8H2,1-4H3;4H,2-3H2,1H3,(H,12,13,14)/q+1;/p-1
InChIKeyZPNZXFTUOZQQEW-UHFFFAOYSA-M
XLogP3.78
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.78
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-pentafluorohexane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium (CID 122481594) is 1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium is CCCC(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-pentafluorohexane-1-sulfonate;tetraethylazanium?
The InChIKey is ZPNZXFTUOZQQEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C6H9F5O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4(7)5(8,9)6(10,11)15(12,13)14/h5-8H2,1-4H3;4H,2-3H2,1H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of 1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium?
1,1,2,2,3-pentafluorohexane-1-sulfonate;tetraethylazanium has a molecular weight of 385.44 g/mol, XLogP of 3.78, 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-pentafluorohexane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 122481594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).