pyrimidin-2-yl trifluoromethanesulfonate

C5H3F3N2O3S — CID 15658301

IUPACpyrimidin-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncccn1)C(F)(F)F
InChIInChI=1S/C5H3F3N2O3S/c6-5(7,8)14(11,12)13-4-9-2-1-3-10-4/h1-3H
InChIKeyUWYUSZSXDUOBOA-UHFFFAOYSA-N
MW228.15 g/mol
LogP0.70
Rot. Bonds2

About pyrimidin-2-yl trifluoromethanesulfonate

pyrimidin-2-yl trifluoromethanesulfonate (PubChem CID 15658301) has the molecular formula C5H3F3N2O3S and a molecular weight of 228.15 g/mol. Its IUPAC name is pyrimidin-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namepyrimidin-2-yl trifluoromethanesulfonate
PubChem CID15658301
Molecular FormulaC5H3F3N2O3S
Molecular Weight228.15 g/mol
Exact Mass227.98
IUPAC Namepyrimidin-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncccn1)C(F)(F)F
InChIInChI=1S/C5H3F3N2O3S/c6-5(7,8)14(11,12)13-4-9-2-1-3-10-4/h1-3H
InChIKeyUWYUSZSXDUOBOA-UHFFFAOYSA-N
XLogP0.70
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 50.70
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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Related Compounds

Pyrimidine
CID 9260
2-Fluoropyrimidine
CID 141643
2,4-Difluoropyrimidine
CID 137716
Pyrimidine-2-sulfonamide
CID 18547005
2-(Methylsulphonyl)pyrimidine
CID 13289225
2-(Trifluoromethyl)pyrimidine
CID 14007756
2-(Heptafluoropropyl)pyrimidine
CID 14007760
Pyrimidine-2-sulfonyl fluoride
CID 12175574
N-2-pyrimidinylMethanesulfonamide
CID 257693
2-(2,2,2-Trifluoroethoxy)pyrimidine
CID 20162082
2-Trifluoromethylthiopyrimidine
CID 6421025
2-(1,1,2,2,2-Pentafluoroethyl)pyrimidine
CID 14007757

Frequently Asked Questions

What is the IUPAC name of pyrimidin-2-yl trifluoromethanesulfonate?
The IUPAC name of pyrimidin-2-yl trifluoromethanesulfonate (CID 15658301) is pyrimidin-2-yl trifluoromethanesulfonate.
What is the SMILES notation for pyrimidin-2-yl trifluoromethanesulfonate?
The canonical SMILES for pyrimidin-2-yl trifluoromethanesulfonate is O=S(=O)(Oc1ncccn1)C(F)(F)F.
What is the InChIKey of pyrimidin-2-yl trifluoromethanesulfonate?
The InChIKey is UWYUSZSXDUOBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O3S/c6-5(7,8)14(11,12)13-4-9-2-1-3-10-4/h1-3H.
What are the key properties of pyrimidin-2-yl trifluoromethanesulfonate?
pyrimidin-2-yl trifluoromethanesulfonate has a molecular weight of 228.15 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 15658301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).