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

C15H20F15NO3S — CID 21455515

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-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)F
InChIInChI=1S/C8H20N.C7HF15O3S/c1-5-9(6-2,7-3)8-4;8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h5-8H2,1-4H3;(H,23,24,25)/q+1;/p-1
InChIKeyAVEHHQCKYJNKBA-UHFFFAOYSA-M
MW579.37 g/mol
LogP5.75
Rot. Bonds10

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetraethylazanium (PubChem CID 21455515) has the molecular formula C15H20F15NO3S and a molecular weight of 579.37 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetraethylazanium
PubChem CID21455515
Molecular FormulaC15H20F15NO3S
Molecular Weight579.37 g/mol
Exact Mass579.09
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-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)F
InChIInChI=1S/C8H20N.C7HF15O3S/c1-5-9(6-2,7-3)8-4;8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h5-8H2,1-4H3;(H,23,24,25)/q+1;/p-1
InChIKeyAVEHHQCKYJNKBA-UHFFFAOYSA-M
XLogP5.75
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.37
LogP ≤ 55.75
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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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetraethylazanium (CID 21455515) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-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)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetraethylazanium?
The InChIKey is AVEHHQCKYJNKBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C7HF15O3S/c1-5-9(6-2,7-3)8-4;8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h5-8H2,1-4H3;(H,23,24,25)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetraethylazanium?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetraethylazanium has a molecular weight of 579.37 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 21455515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).