1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium

C13H23F8NO3S — CID 141492481

IUPAC1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)CC(F)(F)F
InChIInChI=1S/C8H20N.C5H4F8O3S/c1-5-9(6-2,7-3)8-4;6-2(1-3(7,8)9)4(10,11)5(12,13)17(14,15)16/h5-8H2,1-4H3;2H,1H2,(H,14,15,16)/q+1;/p-1
InChIKeyDESCJROHCWYMJW-UHFFFAOYSA-M
MW425.38 g/mol
LogP3.93
Rot. Bonds8

About 1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium

1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium (PubChem CID 141492481) has the molecular formula C13H23F8NO3S and a molecular weight of 425.38 g/mol. Its IUPAC name is 1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium
PubChem CID141492481
Molecular FormulaC13H23F8NO3S
Molecular Weight425.38 g/mol
Exact Mass425.13
IUPAC Name1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)CC(F)(F)F
InChIInChI=1S/C8H20N.C5H4F8O3S/c1-5-9(6-2,7-3)8-4;6-2(1-3(7,8)9)4(10,11)5(12,13)17(14,15)16/h5-8H2,1-4H3;2H,1H2,(H,14,15,16)/q+1;/p-1
InChIKeyDESCJROHCWYMJW-UHFFFAOYSA-M
XLogP3.93
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 53.93
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

1,1,2,2,3,3,4,6,6,6-decafluorohexane-1-sulfonate;tetraethylazanium
CID 141491835
1,1,2,2,3-pentafluoropentane-1-sulfonate;tetraethylazanium
CID 122481508
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492292
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-docosafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481988
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,11,11,11-icosafluoroundecane-1-sulfonate
CID 141492156
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481866
1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonate;tetraethylazanium
CID 141492276
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium
CID 141492366
1,1,2,2,3,3,4,4,5,5,6,11,11,11-tetradecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492397
1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium
CID 141492168
tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate
CID 122481847
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
CID 122482084

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium (CID 141492481) is 1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)CC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium?
The InChIKey is DESCJROHCWYMJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C5H4F8O3S/c1-5-9(6-2,7-3)8-4;6-2(1-3(7,8)9)4(10,11)5(12,13)17(14,15)16/h5-8H2,1-4H3;2H,1H2,(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium?
1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium has a molecular weight of 425.38 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,5,5,5-octafluoropentane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 141492481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).