dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium

C8H17F3NO2S+ — CID 172863826

IUPACdimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium
SMILESCCC[N+](C)(C)C(C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H17F3NO2S/c1-5-6-12(2,3)7(8(9,10)11)15(4,13)14/h7H,5-6H2,1-4H3/q+1
InChIKeyZSFMKWCWROOWAW-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.41
Rot. Bonds4

About dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium

dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium (PubChem CID 172863826) has the molecular formula C8H17F3NO2S+ and a molecular weight of 248.29 g/mol. Its IUPAC name is dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium.

Molecular Properties

Compound Namedimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium
PubChem CID172863826
Molecular FormulaC8H17F3NO2S+
Molecular Weight248.29 g/mol
Exact Mass248.09
IUPAC Namedimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium
SMILESCCC[N+](C)(C)C(C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H17F3NO2S/c1-5-6-12(2,3)7(8(9,10)11)15(4,13)14/h7H,5-6H2,1-4H3/q+1
InChIKeyZSFMKWCWROOWAW-UHFFFAOYSA-N
XLogP1.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tetraethylazanium;1,1,1-trifluoropentane-2-sulfonate
CID 22998699
2,2,2-trifluoro-N,N-dimethyl-1-methylsulfonylethanamine
CID 88991106
1,2,2,3,4,4-Hexafluorobutane-1-sulfonate;tetraethylazanium
CID 134206716
1,2,2,3,3,4,4,4-Octafluorobutane-1-sulfonate;tetraethylazanium
CID 134206767
Tetraethylazanium;5,5,5-trifluoropentane-1-sulfonate
CID 134206869
5,5-Difluoropentane-1-sulfonate;tetraethylazanium
CID 134207209
1,2,2,3,3,4,4-Heptafluorobutane-1-sulfonate;tetraethylazanium
CID 134207523
Tetraethylazanium;4,4,4-trifluorobutane-1-sulfonate
CID 134207617
4,4-Difluorobutane-1-sulfonate;tetraethylazanium
CID 134207634
Tetraethylazanium;1,4,4,4-tetrafluorobutane-1-sulfonate
CID 141492052
2,2,3,3,4,4,4-Heptafluorobutane-1-sulfonate;tetraethylazanium
CID 141492071
Tetraethylazanium;2,2,3,3-tetrafluorobutane-1-sulfonate
CID 145140201

Frequently Asked Questions

What is the IUPAC name of dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium?
The IUPAC name of dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium (CID 172863826) is dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium.
What is the SMILES notation for dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium?
The canonical SMILES for dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium is CCC[N+](C)(C)C(C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium?
The InChIKey is ZSFMKWCWROOWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3NO2S/c1-5-6-12(2,3)7(8(9,10)11)15(4,13)14/h7H,5-6H2,1-4H3/q+1.
What are the key properties of dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium?
dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium has a molecular weight of 248.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-propyl-(2,2,2-trifluoro-1-methylsulfonylethyl)azanium is sourced from PubChem (CID 172863826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).