diethylazanium;trifluoromethyl sulfate

C5H12F3NO4S — CID 139776218

IUPACdiethylazanium;trifluoromethyl sulfate
SMILESCC[NH2+]CC.O=S(=O)([O-])OC(F)(F)F
InChIInChI=1S/C4H11N.CHF3O4S/c1-3-5-4-2;2-1(3,4)8-9(5,6)7/h5H,3-4H2,1-2H3;(H,5,6,7)
InChIKeySNYSHXKPVBNQTO-UHFFFAOYSA-N
MW239.21 g/mol
LogP-0.43
Rot. Bonds3

About diethylazanium;trifluoromethyl sulfate

diethylazanium;trifluoromethyl sulfate (PubChem CID 139776218) has the molecular formula C5H12F3NO4S and a molecular weight of 239.21 g/mol. Its IUPAC name is diethylazanium;trifluoromethyl sulfate.

Molecular Properties

Compound Namediethylazanium;trifluoromethyl sulfate
PubChem CID139776218
Molecular FormulaC5H12F3NO4S
Molecular Weight239.21 g/mol
Exact Mass239.04
IUPAC Namediethylazanium;trifluoromethyl sulfate
SMILESCC[NH2+]CC.O=S(=O)([O-])OC(F)(F)F
InChIInChI=1S/C4H11N.CHF3O4S/c1-3-5-4-2;2-1(3,4)8-9(5,6)7/h5H,3-4H2,1-2H3;(H,5,6,7)
InChIKeySNYSHXKPVBNQTO-UHFFFAOYSA-N
XLogP-0.43
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl(propyl)azanium;methyl sulfate
CID 139650778
trifluoro(trimethylsilylsulfonyloxy)methane
CID 15145415
trifluoromethyl butane-1-sulfonate
CID 87163996
ethyl(prop-2-enyl)azanium;ethyl sulfate
CID 20536834
trifluoromethyl 1,1-difluoroethanesulfonate
CID 174493572
sodium;hydride;trifluoromethyl methanesulfonate
CID 174543711
diethylazanium;propane
CID 22646025
1,1,1,2,2-pentafluoropentan-3-yl sulfate
CID 154047276
sodium 2-hydroxypropan-2-yl sulfate
CID 131635008
dilithium;(2,2-difluoro-3-sulfonatooxypropyl) sulfate
CID 118676398
triethyl(fluoro)-λ4-sulfane
CID 141479228
2,2,2-trifluoroethyl trifluoromethyl sulfate
CID 21270370

Frequently Asked Questions

What is the IUPAC name of diethylazanium;trifluoromethyl sulfate?
The IUPAC name of diethylazanium;trifluoromethyl sulfate (CID 139776218) is diethylazanium;trifluoromethyl sulfate.
What is the SMILES notation for diethylazanium;trifluoromethyl sulfate?
The canonical SMILES for diethylazanium;trifluoromethyl sulfate is CC[NH2+]CC.O=S(=O)([O-])OC(F)(F)F.
What is the InChIKey of diethylazanium;trifluoromethyl sulfate?
The InChIKey is SNYSHXKPVBNQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CHF3O4S/c1-3-5-4-2;2-1(3,4)8-9(5,6)7/h5H,3-4H2,1-2H3;(H,5,6,7).
What are the key properties of diethylazanium;trifluoromethyl sulfate?
diethylazanium;trifluoromethyl sulfate has a molecular weight of 239.21 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethylazanium;trifluoromethyl sulfate is sourced from PubChem (CID 139776218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).