methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate

C5H12F9O4PS — CID 23466283

IUPACmethyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate
SMILESCOS(=O)(=O)C(F)(F)F.C[O+](C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C3H9O.C2H3F3O3S.F6P/c1-4(2)3;1-8-9(6,7)2(3,4)5;1-7(2,3,4,5)6/h1-3H3;1H3;/q+1;;-1
InChIKeyDVQJVMWOBZQGEN-UHFFFAOYSA-N
MW370.17 g/mol
LogP4.29
Rot. Bonds1

About methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate

methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate (PubChem CID 23466283) has the molecular formula C5H12F9O4PS and a molecular weight of 370.17 g/mol. Its IUPAC name is methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate.

Molecular Properties

Compound Namemethyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate
PubChem CID23466283
Molecular FormulaC5H12F9O4PS
Molecular Weight370.17 g/mol
Exact Mass370.01
IUPAC Namemethyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate
SMILESCOS(=O)(=O)C(F)(F)F.C[O+](C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C3H9O.C2H3F3O3S.F6P/c1-4(2)3;1-8-9(6,7)2(3,4)5;1-7(2,3,4,5)6/h1-3H3;1H3;/q+1;;-1
InChIKeyDVQJVMWOBZQGEN-UHFFFAOYSA-N
XLogP4.29
TPSA46.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
methoxy trifluoromethanesulfonate
CID 87224753
amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate
CID 174815242
methyl trifluoromethanesulfonate;penta-1,3-diene;zirconium
CID 160569225
methyl hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 172730808
(1-deuterio-2-methoxyethyl) trifluoromethanesulfonate
CID 87757423
(1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate
CID 86615366
ethane;methyl trifluoromethanesulfonate;quinoline
CID 91453882
dimethylgallanyl trifluoromethanesulfonate
CID 139745593
propan-2-yl trifluoromethanesulfonate
CID 10877967
(Trifluoromethanesulfonyloxy)dimethylsilane
CID 11828587

Frequently Asked Questions

What is the IUPAC name of methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate?
The IUPAC name of methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate (CID 23466283) is methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate.
What is the SMILES notation for methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate?
The canonical SMILES for methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate is COS(=O)(=O)C(F)(F)F.C[O+](C)C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate?
The InChIKey is DVQJVMWOBZQGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O.C2H3F3O3S.F6P/c1-4(2)3;1-8-9(6,7)2(3,4)5;1-7(2,3,4,5)6/h1-3H3;1H3;/q+1;;-1.
What are the key properties of methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate?
methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate has a molecular weight of 370.17 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl trifluoromethanesulfonate;trimethyloxidanium;hexafluorophosphate is sourced from PubChem (CID 23466283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).