(6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate

C5H3F3N2O4S — CID 146482957

IUPAC(6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate
SMILESO=c1cc(OS(=O)(=O)C(F)(F)F)nc[nH]1
InChIInChI=1S/C5H3F3N2O4S/c6-5(7,8)15(12,13)14-4-1-3(11)9-2-10-4/h1-2H,(H,9,10,11)
InChIKeyGKQLBHPFMJEDQQ-UHFFFAOYSA-N
MW244.15 g/mol
LogP-0.00
Rot. Bonds2

About (6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate

(6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 146482957) has the molecular formula C5H3F3N2O4S and a molecular weight of 244.15 g/mol. Its IUPAC name is (6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate
PubChem CID146482957
Molecular FormulaC5H3F3N2O4S
Molecular Weight244.15 g/mol
Exact Mass243.98
IUPAC Name(6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate
SMILESO=c1cc(OS(=O)(=O)C(F)(F)F)nc[nH]1
InChIInChI=1S/C5H3F3N2O4S/c6-5(7,8)15(12,13)14-4-1-3(11)9-2-10-4/h1-2H,(H,9,10,11)
InChIKeyGKQLBHPFMJEDQQ-UHFFFAOYSA-N
XLogP-0.00
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.15
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one
CID 146231682
(6-oxo-1H-pyrimidin-4-yl) acetate
CID 174627299
4-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one
CID 103241999
4-(3-hydroxypropoxy)-1H-pyrimidin-6-one
CID 103240812
5-fluoro-2-[(6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
CID 114585791
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate
CID 21185175
[4-ethenyl-5-(methylideneamino)-2-pyridinyl] trifluoromethanesulfonate
CID 145293544
(5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate
CID 171520491
[7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate
CID 87431098
methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 176901166
(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate
CID 86633151

Frequently Asked Questions

What is the IUPAC name of (6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate (CID 146482957) is (6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate is O=c1cc(OS(=O)(=O)C(F)(F)F)nc[nH]1.
What is the InChIKey of (6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate?
The InChIKey is GKQLBHPFMJEDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O4S/c6-5(7,8)15(12,13)14-4-1-3(11)9-2-10-4/h1-2H,(H,9,10,11).
What are the key properties of (6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate?
(6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 244.15 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 146482957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).