1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium

C14H25F8NO3S — CID 122480815

IUPAC1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium
SMILESCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C6H6F8O3S/c1-5-9(6-2,7-3)8-4;1-2-3(7,8)4(9,10)5(11,12)6(13,14)18(15,16)17/h5-8H2,1-4H3;2H2,1H3,(H,15,16,17)/q+1;/p-1
InChIKeyYGELNSGASOSOSJ-UHFFFAOYSA-M
MW439.41 g/mol
LogP4.32
Rot. Bonds9

About 1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium

1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium (PubChem CID 122480815) has the molecular formula C14H25F8NO3S and a molecular weight of 439.41 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium
PubChem CID122480815
Molecular FormulaC14H25F8NO3S
Molecular Weight439.41 g/mol
Exact Mass439.14
IUPAC Name1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium
SMILESCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C6H6F8O3S/c1-5-9(6-2,7-3)8-4;1-2-3(7,8)4(9,10)5(11,12)6(13,14)18(15,16)17/h5-8H2,1-4H3;2H2,1H3,(H,15,16,17)/q+1;/p-1
InChIKeyYGELNSGASOSOSJ-UHFFFAOYSA-M
XLogP4.32
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.32
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-octafluorohexane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium (CID 122480815) is 1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium is CCC(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-octafluorohexane-1-sulfonate;tetraethylazanium?
The InChIKey is YGELNSGASOSOSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C6H6F8O3S/c1-5-9(6-2,7-3)8-4;1-2-3(7,8)4(9,10)5(11,12)6(13,14)18(15,16)17/h5-8H2,1-4H3;2H2,1H3,(H,15,16,17)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium?
1,1,2,2,3,3,4,4-octafluorohexane-1-sulfonate;tetraethylazanium has a molecular weight of 439.41 g/mol, XLogP of 4.32, 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-octafluorohexane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 122480815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).