1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium

C11H20F7NO3S — CID 21105825

IUPAC1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H20N.C3HF7O3S/c1-5-9(6-2,7-3)8-4;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h5-8H2,1-4H3;(H,11,12,13)/q+1;/p-1
InChIKeySORQPNPTUOVQNN-UHFFFAOYSA-M
MW379.34 g/mol
LogP3.20
Rot. Bonds6

About 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium

1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium (PubChem CID 21105825) has the molecular formula C11H20F7NO3S and a molecular weight of 379.34 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium
PubChem CID21105825
Molecular FormulaC11H20F7NO3S
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H20N.C3HF7O3S/c1-5-9(6-2,7-3)8-4;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h5-8H2,1-4H3;(H,11,12,13)/q+1;/p-1
InChIKeySORQPNPTUOVQNN-UHFFFAOYSA-M
XLogP3.20
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium (CID 21105825) is 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium?
The InChIKey is SORQPNPTUOVQNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C3HF7O3S/c1-5-9(6-2,7-3)8-4;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h5-8H2,1-4H3;(H,11,12,13)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium?
1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium has a molecular weight of 379.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 21105825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).