2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium

C20H36F9NO3S — CID 134206846

IUPAC2,3,4,5,6,7,8,9,12-nonafluorododecane-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)C(F)CCCF
InChIInChI=1S/C12H17F9O3S.C8H20N/c13-3-1-2-5(14)7(16)9(18)11(20)12(21)10(19)8(17)6(15)4-25(22,23)24;1-5-9(6-2,7-3)8-4/h5-12H,1-4H2,(H,22,23,24);5-8H2,1-4H3/q;+1/p-1
InChIKeyIYXPBFVQRIYSLU-UHFFFAOYSA-M
MW541.56 g/mol
LogP4.87
Rot. Bonds16

About 2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium

2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium (PubChem CID 134206846) has the molecular formula C20H36F9NO3S and a molecular weight of 541.56 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium
PubChem CID134206846
Molecular FormulaC20H36F9NO3S
Molecular Weight541.56 g/mol
Exact Mass541.23
IUPAC Name2,3,4,5,6,7,8,9,12-nonafluorododecane-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)C(F)CCCF
InChIInChI=1S/C12H17F9O3S.C8H20N/c13-3-1-2-5(14)7(16)9(18)11(20)12(21)10(19)8(17)6(15)4-25(22,23)24;1-5-9(6-2,7-3)8-4/h5-12H,1-4H2,(H,22,23,24);5-8H2,1-4H3/q;+1/p-1
InChIKeyIYXPBFVQRIYSLU-UHFFFAOYSA-M
XLogP4.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 54.87
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

tetraethylazanium;2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134206650
tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate
CID 134207029
2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium
CID 134207072
sodium 2,3,4,5,9-pentafluorononane-1-sulfonate
CID 134206972
potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate
CID 134206749
potassium 2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134207060
2,9-difluorononane-1-sulfonate;tetraethylazanium
CID 134207269
sodium 2,3,6-trifluorohexane-1-sulfonate
CID 134207601
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid
CID 134206325
potassium 2,3,4,6-tetrafluorohexane-1-sulfonate
CID 134207453
lithium 2,3,10-trifluorodecane-1-sulfonate
CID 134207596
potassium 2,3,4,5-tetrafluoropentane-1-sulfonate
CID 134207342

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium?
The IUPAC name of 2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium (CID 134206846) is 2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 2,3,4,5,6,7,8,9,12-nonafluorododecane-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)C(F)CCCF.
What is the InChIKey of 2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium?
The InChIKey is IYXPBFVQRIYSLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17F9O3S.C8H20N/c13-3-1-2-5(14)7(16)9(18)11(20)12(21)10(19)8(17)6(15)4-25(22,23)24;1-5-9(6-2,7-3)8-4/h5-12H,1-4H2,(H,22,23,24);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of 2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium?
2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium has a molecular weight of 541.56 g/mol, XLogP of 4.87, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 134206846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).