2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium

C16H29F8NO3S — CID 134207072

IUPAC2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CC(F)C(F)C(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C8H10F8O3S.C8H20N/c9-2(1-20(17,18)19)3(10)4(11)5(12)6(13)7(14)8(15)16;1-5-9(6-2,7-3)8-4/h2-8H,1H2,(H,17,18,19);5-8H2,1-4H3/q;+1/p-1
InChIKeyFSEWVGZMHBPIGF-UHFFFAOYSA-M
MW467.46 g/mol
LogP3.71
Rot. Bonds12

About 2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium

2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium (PubChem CID 134207072) has the molecular formula C16H29F8NO3S and a molecular weight of 467.46 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium
PubChem CID134207072
Molecular FormulaC16H29F8NO3S
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC Name2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CC(F)C(F)C(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C8H10F8O3S.C8H20N/c9-2(1-20(17,18)19)3(10)4(11)5(12)6(13)7(14)8(15)16;1-5-9(6-2,7-3)8-4/h2-8H,1H2,(H,17,18,19);5-8H2,1-4H3/q;+1/p-1
InChIKeyFSEWVGZMHBPIGF-UHFFFAOYSA-M
XLogP3.71
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium
CID 134206846
tetraethylazanium;2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134206650
tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate
CID 134207029
1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 134207049
potassium 2,3,4,5-tetrafluoropentane-1-sulfonate
CID 134207342
2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonic acid
CID 134206425
2,9-difluorononane-1-sulfonate;tetraethylazanium
CID 134207269
sodium;tetraethylazanium;sulfate
CID 139985326
sodium 2,3,4,5,9-pentafluorononane-1-sulfonate
CID 134206972
potassium 2,3,4,6-tetrafluorohexane-1-sulfonate
CID 134207453
1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecane-1-sulfonate;tetraethylazanium
CID 134207025
1-fluorotridecane-1-sulfonate;tetraethylazanium
CID 175169850

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium?
The IUPAC name of 2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium (CID 134207072) is 2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])CC(F)C(F)C(F)C(F)C(F)C(F)C(F)F.
What is the InChIKey of 2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium?
The InChIKey is FSEWVGZMHBPIGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10F8O3S.C8H20N/c9-2(1-20(17,18)19)3(10)4(11)5(12)6(13)7(14)8(15)16;1-5-9(6-2,7-3)8-4/h2-8H,1H2,(H,17,18,19);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of 2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium?
2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium has a molecular weight of 467.46 g/mol, XLogP of 3.71, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 134207072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).