[6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate

C7H4F6N2O6S2 — CID 10916132

IUPAC[6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)nc(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C7H4F6N2O6S2/c1-3-2-4(20-22(16,17)6(8,9)10)15-5(14-3)21-23(18,19)7(11,12)13/h2H,1H3
InChIKeyHQQLUGJXODPFPQ-UHFFFAOYSA-N
MW390.24 g/mol
LogP1.24
Rot. Bonds4

About [6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate

[6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 10916132) has the molecular formula C7H4F6N2O6S2 and a molecular weight of 390.24 g/mol. Its IUPAC name is [6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate
PubChem CID10916132
Molecular FormulaC7H4F6N2O6S2
Molecular Weight390.24 g/mol
Exact Mass389.94
IUPAC Name[6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)nc(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C7H4F6N2O6S2/c1-3-2-4(20-22(16,17)6(8,9)10)15-5(14-3)21-23(18,19)7(11,12)13/h2H,1H3
InChIKeyHQQLUGJXODPFPQ-UHFFFAOYSA-N
XLogP1.24
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate (CID 10916132) is [6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)nc(OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of [6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate?
The InChIKey is HQQLUGJXODPFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6N2O6S2/c1-3-2-4(20-22(16,17)6(8,9)10)15-5(14-3)21-23(18,19)7(11,12)13/h2H,1H3.
What are the key properties of [6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate?
[6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 390.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10916132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).