1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium

C20H27F18NO3S — CID 141492366

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCC(F)(F)F
InChIInChI=1S/C12H8F18O3S.C8H20N/c13-4(2-1-3-5(14,15)16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)34(31,32)33;1-5-9(6-2,7-3)8-4/h4H,1-3H2,(H,31,32,33);5-8H2,1-4H3/q;+1/p-1
InChIKeyLTBJDJKJTAIBIW-UHFFFAOYSA-M
MW703.47 g/mol
LogP7.89
Rot. Bonds15

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium (PubChem CID 141492366) has the molecular formula C20H27F18NO3S and a molecular weight of 703.47 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium
PubChem CID141492366
Molecular FormulaC20H27F18NO3S
Molecular Weight703.47 g/mol
Exact Mass703.14
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCC(F)(F)F
InChIInChI=1S/C12H8F18O3S.C8H20N/c13-4(2-1-3-5(14,15)16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)34(31,32)33;1-5-9(6-2,7-3)8-4/h4H,1-3H2,(H,31,32,33);5-8H2,1-4H3/q;+1/p-1
InChIKeyLTBJDJKJTAIBIW-UHFFFAOYSA-M
XLogP7.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.47
LogP ≤ 57.89
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

1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonate;tetraethylazanium
CID 141492276
1,1,2,2,3,3,4,4,5,5,6,11,11,11-tetradecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492397
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492292
tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate
CID 122481847
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481866
lithium 1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonate
CID 141492467
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecane-1-sulfonate
CID 141492503
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
CID 122482084
lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate
CID 122481588
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
1,1,2,2,3,3,4,6,6,6-decafluorohexane-1-sulfonate;tetraethylazanium
CID 141491835
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorodecane-1-sulfonate
CID 122481694

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium (CID 141492366) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium?
The InChIKey is LTBJDJKJTAIBIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8F18O3S.C8H20N/c13-4(2-1-3-5(14,15)16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)34(31,32)33;1-5-9(6-2,7-3)8-4/h4H,1-3H2,(H,31,32,33);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium has a molecular weight of 703.47 g/mol, XLogP of 7.89, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 141492366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).