tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate

C16H33F4NO3S — CID 141492364

IUPACtetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)CCCCCCC(F)(F)F
InChIInChI=1S/C8H14F4O3S.C8H20N/c9-7(16(13,14)15)5-3-1-2-4-6-8(10,11)12;1-5-9(6-2,7-3)8-4/h7H,1-6H2,(H,13,14,15);5-8H2,1-4H3/q;+1/p-1
InChIKeyBFJRZEBABHADCC-UHFFFAOYSA-M
MW395.50 g/mol
LogP4.61
Rot. Bonds11

About tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate

tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate (PubChem CID 141492364) has the molecular formula C16H33F4NO3S and a molecular weight of 395.50 g/mol. Its IUPAC name is tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate.

Molecular Properties

Compound Nametetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate
PubChem CID141492364
Molecular FormulaC16H33F4NO3S
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nametetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)CCCCCCC(F)(F)F
InChIInChI=1S/C8H14F4O3S.C8H20N/c9-7(16(13,14)15)5-3-1-2-4-6-8(10,11)12;1-5-9(6-2,7-3)8-4/h7H,1-6H2,(H,13,14,15);5-8H2,1-4H3/q;+1/p-1
InChIKeyBFJRZEBABHADCC-UHFFFAOYSA-M
XLogP4.61
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate?
The IUPAC name of tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate (CID 141492364) is tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate.
What is the SMILES notation for tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate?
The canonical SMILES for tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)CCCCCCC(F)(F)F.
What is the InChIKey of tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate?
The InChIKey is BFJRZEBABHADCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14F4O3S.C8H20N/c9-7(16(13,14)15)5-3-1-2-4-6-8(10,11)12;1-5-9(6-2,7-3)8-4/h7H,1-6H2,(H,13,14,15);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate?
tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate has a molecular weight of 395.50 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;1,8,8,8-tetrafluorooctane-1-sulfonate is sourced from PubChem (CID 141492364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).