[2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate

C6H2F6N2O5S2 — CID 87813951

IUPAC[2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cnc(S(=O)(=O)C(F)(F)F)nc1)C(F)(F)F
InChIInChI=1S/C6H2F6N2O5S2/c7-5(8,9)20(15,16)4-13-1-3(2-14-4)19-21(17,18)6(10,11)12/h1-2H
InChIKeyIJWJUMSLJVZPMS-UHFFFAOYSA-N
MW360.21 g/mol
LogP1.00
Rot. Bonds3

About [2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate

[2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate (PubChem CID 87813951) has the molecular formula C6H2F6N2O5S2 and a molecular weight of 360.21 g/mol. Its IUPAC name is [2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate
PubChem CID87813951
Molecular FormulaC6H2F6N2O5S2
Molecular Weight360.21 g/mol
Exact Mass359.93
IUPAC Name[2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cnc(S(=O)(=O)C(F)(F)F)nc1)C(F)(F)F
InChIInChI=1S/C6H2F6N2O5S2/c7-5(8,9)20(15,16)4-13-1-3(2-14-4)19-21(17,18)6(10,11)12/h1-2H
InChIKeyIJWJUMSLJVZPMS-UHFFFAOYSA-N
XLogP1.00
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate (CID 87813951) is [2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cnc(S(=O)(=O)C(F)(F)F)nc1)C(F)(F)F.
What is the InChIKey of [2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate?
The InChIKey is IJWJUMSLJVZPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F6N2O5S2/c7-5(8,9)20(15,16)4-13-1-3(2-14-4)19-21(17,18)6(10,11)12/h1-2H.
What are the key properties of [2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate?
[2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate has a molecular weight of 360.21 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethylsulfonyl)pyrimidin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87813951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).