tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate

C20H42F3NO3S — CID 134207029

IUPACtetraethylazanium;2,3,12-trifluorododecane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CC(F)C(F)CCCCCCCCCF
InChIInChI=1S/C12H23F3O3S.C8H20N/c13-9-7-5-3-1-2-4-6-8-11(14)12(15)10-19(16,17)18;1-5-9(6-2,7-3)8-4/h11-12H,1-10H2,(H,16,17,18);5-8H2,1-4H3/q;+1/p-1
InChIKeyAMSJKCPZFOOHSK-UHFFFAOYSA-M
MW433.62 g/mol
LogP5.18
Rot. Bonds16

About tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate

tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate (PubChem CID 134207029) has the molecular formula C20H42F3NO3S and a molecular weight of 433.62 g/mol. Its IUPAC name is tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate.

Molecular Properties

Compound Nametetraethylazanium;2,3,12-trifluorododecane-1-sulfonate
PubChem CID134207029
Molecular FormulaC20H42F3NO3S
Molecular Weight433.62 g/mol
Exact Mass433.28
IUPAC Nametetraethylazanium;2,3,12-trifluorododecane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CC(F)C(F)CCCCCCCCCF
InChIInChI=1S/C12H23F3O3S.C8H20N/c13-9-7-5-3-1-2-4-6-8-11(14)12(15)10-19(16,17)18;1-5-9(6-2,7-3)8-4/h11-12H,1-10H2,(H,16,17,18);5-8H2,1-4H3/q;+1/p-1
InChIKeyAMSJKCPZFOOHSK-UHFFFAOYSA-M
XLogP5.18
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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

tetraethylazanium;2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134206650
lithium 2,3,10-trifluorodecane-1-sulfonate
CID 134207596
2,9-difluorononane-1-sulfonate;tetraethylazanium
CID 134207269
2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium
CID 134206846
potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate
CID 134206749
sodium 2,3,6-trifluorohexane-1-sulfonate
CID 134207601
sodium 2,3,4,5,9-pentafluorononane-1-sulfonate
CID 134206972
potassium 2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134207060
2,3,4,5,6,7,8,8-octafluorooctane-1-sulfonate;tetraethylazanium
CID 134207072
2,3,11-trifluoroundecane-1-sulfonic acid
CID 134206558
1-fluorotridecane-1-sulfonate;tetraethylazanium
CID 175169850
2,3,4,5,10-pentafluorodecane-1-sulfonic acid
CID 134206413

Frequently Asked Questions

What is the IUPAC name of tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate?
The IUPAC name of tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate (CID 134207029) is tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate.
What is the SMILES notation for tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate?
The canonical SMILES for tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate is CC[N+](CC)(CC)CC.O=S(=O)([O-])CC(F)C(F)CCCCCCCCCF.
What is the InChIKey of tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate?
The InChIKey is AMSJKCPZFOOHSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23F3O3S.C8H20N/c13-9-7-5-3-1-2-4-6-8-11(14)12(15)10-19(16,17)18;1-5-9(6-2,7-3)8-4/h11-12H,1-10H2,(H,16,17,18);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate?
tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate has a molecular weight of 433.62 g/mol, XLogP of 5.18, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate is sourced from PubChem (CID 134207029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).