1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium

C19H28F15NO3S — CID 134207049

IUPAC1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C11H9F15O3S.C8H20N/c12-1(3(14)5(16)7(18)19)2(13)4(15)6(17)9(21,22)11(25,26)10(23,24)8(20)30(27,28)29;1-5-9(6-2,7-3)8-4/h1-8H,(H,27,28,29);5-8H2,1-4H3/q;+1/p-1
InChIKeyFZKHVJNADJSZHC-UHFFFAOYSA-M
MW635.47 g/mol
LogP5.91
Rot. Bonds15

About 1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium

1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium (PubChem CID 134207049) has the molecular formula C19H28F15NO3S and a molecular weight of 635.47 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
PubChem CID134207049
Molecular FormulaC19H28F15NO3S
Molecular Weight635.47 g/mol
Exact Mass635.16
IUPAC Name1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C11H9F15O3S.C8H20N/c12-1(3(14)5(16)7(18)19)2(13)4(15)6(17)9(21,22)11(25,26)10(23,24)8(20)30(27,28)29;1-5-9(6-2,7-3)8-4/h1-8H,(H,27,28,29);5-8H2,1-4H3/q;+1/p-1
InChIKeyFZKHVJNADJSZHC-UHFFFAOYSA-M
XLogP5.91
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.47
LogP ≤ 55.91
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

1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecane-1-sulfonate;tetraethylazanium
CID 134207025
potassium 1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate
CID 134206791
1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium
CID 134206597
lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate
CID 134207622
lithium 1,2,2,3,3,4,4,5,6,7,7-undecafluoroheptane-1-sulfonate
CID 134207102
potassium 1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,10-hexadecafluorodecane-1-sulfonate
CID 134206568
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododecane-1-sulfonate;tetraethylazanium
CID 134206328
lithium 1,2,2,3,3,4,5,6,7,7-decafluoroheptane-1-sulfonate
CID 134207484
potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate
CID 134206795
lithium 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate
CID 134206668
2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium
CID 134207072
potassium 1,2,2,3,4,5,6,7,8,8-decafluorooctane-1-sulfonate
CID 134207096

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium (CID 134207049) is 1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)F.
What is the InChIKey of 1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium?
The InChIKey is FZKHVJNADJSZHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9F15O3S.C8H20N/c12-1(3(14)5(16)7(18)19)2(13)4(15)6(17)9(21,22)11(25,26)10(23,24)8(20)30(27,28)29;1-5-9(6-2,7-3)8-4/h1-8H,(H,27,28,29);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of 1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium?
1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium has a molecular weight of 635.47 g/mol, XLogP of 5.91, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,6,7,8,9,10,11,11-pentadecafluoroundecane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 134207049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).