1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium

C16H30F7NO3S — CID 141492168

IUPAC1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)CCCCCC(F)(F)F
InChIInChI=1S/C8H11F7O3S.C8H20N/c9-6(10,8(14,15)19(16,17)18)4-2-1-3-5-7(11,12)13;1-5-9(6-2,7-3)8-4/h1-5H2,(H,16,17,18);5-8H2,1-4H3/q;+1/p-1
InChIKeyIUCZLXAHPUDDOI-UHFFFAOYSA-M
MW449.47 g/mol
LogP5.16
Rot. Bonds11

About 1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium

1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium (PubChem CID 141492168) has the molecular formula C16H30F7NO3S and a molecular weight of 449.47 g/mol. Its IUPAC name is 1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium
PubChem CID141492168
Molecular FormulaC16H30F7NO3S
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)CCCCCC(F)(F)F
InChIInChI=1S/C8H11F7O3S.C8H20N/c9-6(10,8(14,15)19(16,17)18)4-2-1-3-5-7(11,12)13;1-5-9(6-2,7-3)8-4/h1-5H2,(H,16,17,18);5-8H2,1-4H3/q;+1/p-1
InChIKeyIUCZLXAHPUDDOI-UHFFFAOYSA-M
XLogP5.16
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate
CID 154492518
lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate
CID 141492633
azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate
CID 141492423
1,1,2,2,3,3-hexafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481434
1,1,2,2,3,3-hexafluoroheptane-1-sulfonate;tetraethylazanium
CID 122481488
1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonic acid;tetraethylazanium
CID 175360661
azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate
CID 141491973
dimethylazanium;1,1,2,2,3,3,10,10,10-nonafluorodecane-1-sulfonate
CID 141492551
sodium 1,1,2,2-tetrafluorohexane-1-sulfonate
CID 122481287
tetraethylazanium;1,10,10,10-tetrafluorodecane-1-sulfonate
CID 141491935
tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate
CID 141492364
tetraethylazanium;1,11,11,11-tetrafluoroundecane-1-sulfonate
CID 141492644

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium (CID 141492168) is 1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)CCCCCC(F)(F)F.
What is the InChIKey of 1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium?
The InChIKey is IUCZLXAHPUDDOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11F7O3S.C8H20N/c9-6(10,8(14,15)19(16,17)18)4-2-1-3-5-7(11,12)13;1-5-9(6-2,7-3)8-4/h1-5H2,(H,16,17,18);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of 1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium?
1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium has a molecular weight of 449.47 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 141492168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).