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

C15H29F6NO3S — CID 122481488

IUPAC1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium
SMILESCCCCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C7H10F6O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4-5(8,9)6(10,11)7(12,13)17(14,15)16/h5-8H2,1-4H3;2-4H2,1H3,(H,14,15,16)/q+1;/p-1
InChIKeyBYBKKJAXTYLYBA-UHFFFAOYSA-M
MW417.46 g/mol
LogP4.47
Rot. Bonds10

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

1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium (PubChem CID 122481488) has the molecular formula C15H29F6NO3S and a molecular weight of 417.46 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium
PubChem CID122481488
Molecular FormulaC15H29F6NO3S
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium
SMILESCCCCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C7H10F6O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4-5(8,9)6(10,11)7(12,13)17(14,15)16/h5-8H2,1-4H3;2-4H2,1H3,(H,14,15,16)/q+1;/p-1
InChIKeyBYBKKJAXTYLYBA-UHFFFAOYSA-M
XLogP4.47
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.47
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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Related Compounds

1,1,2,2,3,3-hexafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481434
potassium 1,1,2,2,3,3-hexafluoroheptane-1-sulfonate
CID 122481336
sodium 1,1,2,2-tetrafluorohexane-1-sulfonate
CID 122481287
1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium
CID 141492168
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tributyl(ethyl)azanium
CID 21418864
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
CID 122482084
tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate
CID 122481847
azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate
CID 141492323
10-fluoropentacosane-10-sulfonate;tetraethylazanium
CID 175157092
1,1-difluorobutane-1-sulfonate;tetraethylazanium
CID 122481605
1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium
CID 175360661
potassium 1,1,2,2,3,3,4,4,5,5-decafluorooctane-1-sulfonate
CID 122480837

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium (CID 122481488) is 1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium is CCCCC(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-hexafluoroheptane-1-sulfonate;tetraethylazanium?
The InChIKey is BYBKKJAXTYLYBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C7H10F6O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4-5(8,9)6(10,11)7(12,13)17(14,15)16/h5-8H2,1-4H3;2-4H2,1H3,(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium?
1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium has a molecular weight of 417.46 g/mol, XLogP of 4.47, 10 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-hexafluoroheptane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 122481488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).