[(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate

C8H15F8N2O2PS — CID 167720959

IUPAC[(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)/C=C(/C=[N+](C)C)S(=O)(=O)C(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C8H15F2N2O2S.F6P/c1-11(2)5-7(6-12(3)4)15(13,14)8(9)10;1-7(2,3,4,5)6/h5-6,8H,1-4H3;/q+1;-1
InChIKeyJEVXPAJRBBMVOG-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.75
Rot. Bonds4

About [(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate

[(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate (PubChem CID 167720959) has the molecular formula C8H15F8N2O2PS and a molecular weight of 386.25 g/mol. Its IUPAC name is [(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate
PubChem CID167720959
Molecular FormulaC8H15F8N2O2PS
Molecular Weight386.25 g/mol
Exact Mass386.05
IUPAC Name[(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)/C=C(/C=[N+](C)C)S(=O)(=O)C(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C8H15F2N2O2S.F6P/c1-11(2)5-7(6-12(3)4)15(13,14)8(9)10;1-7(2,3,4,5)6/h5-6,8H,1-4H3;/q+1;-1
InChIKeyJEVXPAJRBBMVOG-UHFFFAOYSA-N
XLogP3.75
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate (CID 167720959) is [(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate is CN(C)/C=C(/C=[N+](C)C)S(=O)(=O)C(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is JEVXPAJRBBMVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2N2O2S.F6P/c1-11(2)5-7(6-12(3)4)15(13,14)8(9)10;1-7(2,3,4,5)6/h5-6,8H,1-4H3;/q+1;-1.
What are the key properties of [(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate?
[(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 386.25 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 167720959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).