tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate

C13H28F3NO3S — CID 22998699

IUPACtetraethylazanium;1,1,1-trifluoropentane-2-sulfonate
SMILESCCCC(C(F)(F)F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C5H9F3O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4(5(6,7)8)12(9,10)11/h5-8H2,1-4H3;4H,2-3H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyNHLFANVMZHDVHK-UHFFFAOYSA-M
MW335.43 g/mol
LogP3.15
Rot. Bonds7

About tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate

tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate (PubChem CID 22998699) has the molecular formula C13H28F3NO3S and a molecular weight of 335.43 g/mol. Its IUPAC name is tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate.

Molecular Properties

Compound Nametetraethylazanium;1,1,1-trifluoropentane-2-sulfonate
PubChem CID22998699
Molecular FormulaC13H28F3NO3S
Molecular Weight335.43 g/mol
Exact Mass335.17
IUPAC Nametetraethylazanium;1,1,1-trifluoropentane-2-sulfonate
SMILESCCCC(C(F)(F)F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C5H9F3O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4(5(6,7)8)12(9,10)11/h5-8H2,1-4H3;4H,2-3H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyNHLFANVMZHDVHK-UHFFFAOYSA-M
XLogP3.15
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate?
The IUPAC name of tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate (CID 22998699) is tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate.
What is the SMILES notation for tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate?
The canonical SMILES for tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate is CCCC(C(F)(F)F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate?
The InChIKey is NHLFANVMZHDVHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C5H9F3O3S/c1-5-9(6-2,7-3)8-4;1-2-3-4(5(6,7)8)12(9,10)11/h5-8H2,1-4H3;4H,2-3H2,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate?
tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate has a molecular weight of 335.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate is sourced from PubChem (CID 22998699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).