tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate

C12H26F3NO3S — CID 134207617

IUPACtetraethylazanium;4,4,4-trifluorobutane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CCCC(F)(F)F
InChIInChI=1S/C8H20N.C4H7F3O3S/c1-5-9(6-2,7-3)8-4;5-4(6,7)2-1-3-11(8,9)10/h5-8H2,1-4H3;1-3H2,(H,8,9,10)/q+1;/p-1
InChIKeyAEBPSWBCFGIADF-UHFFFAOYSA-M
MW321.41 g/mol
LogP2.76
Rot. Bonds7

About tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate

tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate (PubChem CID 134207617) has the molecular formula C12H26F3NO3S and a molecular weight of 321.41 g/mol. Its IUPAC name is tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Nametetraethylazanium;4,4,4-trifluorobutane-1-sulfonate
PubChem CID134207617
Molecular FormulaC12H26F3NO3S
Molecular Weight321.41 g/mol
Exact Mass321.16
IUPAC Nametetraethylazanium;4,4,4-trifluorobutane-1-sulfonate
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CCCC(F)(F)F
InChIInChI=1S/C8H20N.C4H7F3O3S/c1-5-9(6-2,7-3)8-4;5-4(6,7)2-1-3-11(8,9)10/h5-8H2,1-4H3;1-3H2,(H,8,9,10)/q+1;/p-1
InChIKeyAEBPSWBCFGIADF-UHFFFAOYSA-M
XLogP2.76
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.76
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;4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate (CID 134207617) is tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate is CC[N+](CC)(CC)CC.O=S(=O)([O-])CCCC(F)(F)F.
What is the InChIKey of tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is AEBPSWBCFGIADF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4H7F3O3S/c1-5-9(6-2,7-3)8-4;5-4(6,7)2-1-3-11(8,9)10/h5-8H2,1-4H3;1-3H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate?
tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 321.41 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 134207617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).