1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium

C12H22F7NO3S — CID 134207523

IUPAC1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H20N.C4H3F7O3S/c1-5-9(6-2,7-3)8-4;5-1(6)3(8,9)4(10,11)2(7)15(12,13)14/h5-8H2,1-4H3;1-2H,(H,12,13,14)/q+1;/p-1
InChIKeyNIBKDVVYRRBUPG-UHFFFAOYSA-M
MW393.37 g/mol
LogP3.25
Rot. Bonds8

About 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium

1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium (PubChem CID 134207523) has the molecular formula C12H22F7NO3S and a molecular weight of 393.37 g/mol. Its IUPAC name is 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium
PubChem CID134207523
Molecular FormulaC12H22F7NO3S
Molecular Weight393.37 g/mol
Exact Mass393.12
IUPAC Name1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H20N.C4H3F7O3S/c1-5-9(6-2,7-3)8-4;5-1(6)3(8,9)4(10,11)2(7)15(12,13)14/h5-8H2,1-4H3;1-2H,(H,12,13,14)/q+1;/p-1
InChIKeyNIBKDVVYRRBUPG-UHFFFAOYSA-M
XLogP3.25
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium (CID 134207523) is 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium?
The InChIKey is NIBKDVVYRRBUPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4H3F7O3S/c1-5-9(6-2,7-3)8-4;5-1(6)3(8,9)4(10,11)2(7)15(12,13)14/h5-8H2,1-4H3;1-2H,(H,12,13,14)/q+1;/p-1.
What are the key properties of 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium?
1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium has a molecular weight of 393.37 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 134207523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).