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

C14H26F7NO3S — CID 122482045

IUPAC1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C6H7F7O3S/c1-5-9(6-2,7-3)8-4;1-2-3(7)4(8,9)5(10,11)6(12,13)17(14,15)16/h5-8H2,1-4H3;3H,2H2,1H3,(H,14,15,16)/q+1;/p-1
InChIKeyNAIWBKSNCHAINC-UHFFFAOYSA-M
MW421.42 g/mol
LogP4.03
Rot. Bonds9

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

1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium (PubChem CID 122482045) has the molecular formula C14H26F7NO3S and a molecular weight of 421.42 g/mol. Its IUPAC name is 1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium
PubChem CID122482045
Molecular FormulaC14H26F7NO3S
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C6H7F7O3S/c1-5-9(6-2,7-3)8-4;1-2-3(7)4(8,9)5(10,11)6(12,13)17(14,15)16/h5-8H2,1-4H3;3H,2H2,1H3,(H,14,15,16)/q+1;/p-1
InChIKeyNAIWBKSNCHAINC-UHFFFAOYSA-M
XLogP4.03
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.03
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'}

Analyze 1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium (CID 122482045) is 1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium is CCC(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-heptafluorohexane-1-sulfonate;tetraethylazanium?
The InChIKey is NAIWBKSNCHAINC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C6H7F7O3S/c1-5-9(6-2,7-3)8-4;1-2-3(7)4(8,9)5(10,11)6(12,13)17(14,15)16/h5-8H2,1-4H3;3H,2H2,1H3,(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium?
1,1,2,2,3,3,4-heptafluorohexane-1-sulfonate;tetraethylazanium has a molecular weight of 421.42 g/mol, XLogP of 4.03, 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-heptafluorohexane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 122482045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).