(5-methylpyrimidin-4-yl) trifluoromethanesulfonate

C6H5F3N2O3S — CID 155128428

IUPAC(5-methylpyrimidin-4-yl) trifluoromethanesulfonate
SMILESCc1cncnc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H5F3N2O3S/c1-4-2-10-3-11-5(4)14-15(12,13)6(7,8)9/h2-3H,1H3
InChIKeyPLGMZJIKTWUADI-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.01
Rot. Bonds2

About (5-methylpyrimidin-4-yl) trifluoromethanesulfonate

(5-methylpyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 155128428) has the molecular formula C6H5F3N2O3S and a molecular weight of 242.18 g/mol. Its IUPAC name is (5-methylpyrimidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methylpyrimidin-4-yl) trifluoromethanesulfonate
PubChem CID155128428
Molecular FormulaC6H5F3N2O3S
Molecular Weight242.18 g/mol
Exact Mass242.00
IUPAC Name(5-methylpyrimidin-4-yl) trifluoromethanesulfonate
SMILESCc1cncnc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H5F3N2O3S/c1-4-2-10-3-11-5(4)14-15(12,13)6(7,8)9/h2-3H,1H3
InChIKeyPLGMZJIKTWUADI-UHFFFAOYSA-N
XLogP1.01
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.01
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (5-methylpyrimidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (5-methylpyrimidin-4-yl) trifluoromethanesulfonate (CID 155128428) is (5-methylpyrimidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methylpyrimidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-methylpyrimidin-4-yl) trifluoromethanesulfonate is Cc1cncnc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (5-methylpyrimidin-4-yl) trifluoromethanesulfonate?
The InChIKey is PLGMZJIKTWUADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3S/c1-4-2-10-3-11-5(4)14-15(12,13)6(7,8)9/h2-3H,1H3.
What are the key properties of (5-methylpyrimidin-4-yl) trifluoromethanesulfonate?
(5-methylpyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 242.18 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylpyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 155128428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).