1,1-difluoroethanesulfonate;triethylazanium

C8H19F2NO3S — CID 141223546

IUPAC1,1-difluoroethanesulfonate;triethylazanium
SMILESCC(F)(F)S(=O)(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C6H15N.C2H4F2O3S/c1-4-7(5-2)6-3;1-2(3,4)8(5,6)7/h4-6H2,1-3H3;1H3,(H,5,6,7)
InChIKeyCPNSNLBHIWJJNV-UHFFFAOYSA-N
MW247.31 g/mol
LogP0.08
Rot. Bonds4

About 1,1-difluoroethanesulfonate;triethylazanium

1,1-difluoroethanesulfonate;triethylazanium (PubChem CID 141223546) has the molecular formula C8H19F2NO3S and a molecular weight of 247.31 g/mol. Its IUPAC name is 1,1-difluoroethanesulfonate;triethylazanium.

Molecular Properties

Compound Name1,1-difluoroethanesulfonate;triethylazanium
PubChem CID141223546
Molecular FormulaC8H19F2NO3S
Molecular Weight247.31 g/mol
Exact Mass247.11
IUPAC Name1,1-difluoroethanesulfonate;triethylazanium
SMILESCC(F)(F)S(=O)(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C6H15N.C2H4F2O3S/c1-4-7(5-2)6-3;1-2(3,4)8(5,6)7/h4-6H2,1-3H3;1H3,(H,5,6,7)
InChIKeyCPNSNLBHIWJJNV-UHFFFAOYSA-N
XLogP0.08
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethanesulfonate;triethylazanium?
The IUPAC name of 1,1-difluoroethanesulfonate;triethylazanium (CID 141223546) is 1,1-difluoroethanesulfonate;triethylazanium.
What is the SMILES notation for 1,1-difluoroethanesulfonate;triethylazanium?
The canonical SMILES for 1,1-difluoroethanesulfonate;triethylazanium is CC(F)(F)S(=O)(=O)[O-].CC[NH+](CC)CC.
What is the InChIKey of 1,1-difluoroethanesulfonate;triethylazanium?
The InChIKey is CPNSNLBHIWJJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C2H4F2O3S/c1-4-7(5-2)6-3;1-2(3,4)8(5,6)7/h4-6H2,1-3H3;1H3,(H,5,6,7).
What are the key properties of 1,1-difluoroethanesulfonate;triethylazanium?
1,1-difluoroethanesulfonate;triethylazanium has a molecular weight of 247.31 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethanesulfonate;triethylazanium is sourced from PubChem (CID 141223546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).