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

C12H22F7NO3S — CID 141492071

IUPAC2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H20N.C4H3F7O3S/c1-5-9(6-2,7-3)8-4;5-2(6,1-15(12,13)14)3(7,8)4(9,10)11/h5-8H2,1-4H3;1H2,(H,12,13,14)/q+1;/p-1
InChIKeyMQJQEGPMOSVHJR-UHFFFAOYSA-M
MW393.37 g/mol
LogP3.25
Rot. Bonds7

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

2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium (PubChem CID 141492071) has the molecular formula C12H22F7NO3S and a molecular weight of 393.37 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium
PubChem CID141492071
Molecular FormulaC12H22F7NO3S
Molecular Weight393.37 g/mol
Exact Mass393.12
IUPAC Name2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H20N.C4H3F7O3S/c1-5-9(6-2,7-3)8-4;5-2(6,1-15(12,13)14)3(7,8)4(9,10)11/h5-8H2,1-4H3;1H2,(H,12,13,14)/q+1;/p-1
InChIKeyMQJQEGPMOSVHJR-UHFFFAOYSA-M
XLogP3.25
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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 2,2,3,3,4,4,4-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 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium (CID 141492071) is 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium?
The InChIKey is MQJQEGPMOSVHJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4H3F7O3S/c1-5-9(6-2,7-3)8-4;5-2(6,1-15(12,13)14)3(7,8)4(9,10)11/h5-8H2,1-4H3;1H2,(H,12,13,14)/q+1;/p-1.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium?
2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium has a molecular weight of 393.37 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 141492071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).