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

C7H4F6N2O6S2 — CID 119093610

IUPAC[5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate
SMILESCc1cnc(OS(=O)(=O)C(F)(F)F)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H4F6N2O6S2/c1-3-2-14-5(21-23(18,19)7(11,12)13)15-4(3)20-22(16,17)6(8,9)10/h2H,1H3
InChIKeyQYPOFXSTRKBCDB-UHFFFAOYSA-N
MW390.24 g/mol
LogP1.24
Rot. Bonds4

About [5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate

[5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 119093610) has the molecular formula C7H4F6N2O6S2 and a molecular weight of 390.24 g/mol. Its IUPAC name is [5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate
PubChem CID119093610
Molecular FormulaC7H4F6N2O6S2
Molecular Weight390.24 g/mol
Exact Mass389.94
IUPAC Name[5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate
SMILESCc1cnc(OS(=O)(=O)C(F)(F)F)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H4F6N2O6S2/c1-3-2-14-5(21-23(18,19)7(11,12)13)15-4(3)20-22(16,17)6(8,9)10/h2H,1H3
InChIKeyQYPOFXSTRKBCDB-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'}

Analyze [5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate (CID 119093610) is [5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate is Cc1cnc(OS(=O)(=O)C(F)(F)F)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate?
The InChIKey is QYPOFXSTRKBCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6N2O6S2/c1-3-2-14-5(21-23(18,19)7(11,12)13)15-4(3)20-22(16,17)6(8,9)10/h2H,1H3.
What are the key properties of [5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate?
[5-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 [5-methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 119093610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).