pyrazin-2-yl trifluoromethanesulfonate

C5H3F3N2O3S — CID 54128309

IUPACpyrazin-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cnccn1)C(F)(F)F
InChIInChI=1S/C5H3F3N2O3S/c6-5(7,8)14(11,12)13-4-3-9-1-2-10-4/h1-3H
InChIKeyNSNJFVUZLGNHEC-UHFFFAOYSA-N
MW228.15 g/mol
LogP0.70
Rot. Bonds2

About pyrazin-2-yl trifluoromethanesulfonate

pyrazin-2-yl trifluoromethanesulfonate (PubChem CID 54128309) has the molecular formula C5H3F3N2O3S and a molecular weight of 228.15 g/mol. Its IUPAC name is pyrazin-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namepyrazin-2-yl trifluoromethanesulfonate
PubChem CID54128309
Molecular FormulaC5H3F3N2O3S
Molecular Weight228.15 g/mol
Exact Mass227.98
IUPAC Namepyrazin-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cnccn1)C(F)(F)F
InChIInChI=1S/C5H3F3N2O3S/c6-5(7,8)14(11,12)13-4-3-9-1-2-10-4/h1-3H
InChIKeyNSNJFVUZLGNHEC-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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Frequently Asked Questions

What is the IUPAC name of pyrazin-2-yl trifluoromethanesulfonate?
The IUPAC name of pyrazin-2-yl trifluoromethanesulfonate (CID 54128309) is pyrazin-2-yl trifluoromethanesulfonate.
What is the SMILES notation for pyrazin-2-yl trifluoromethanesulfonate?
The canonical SMILES for pyrazin-2-yl trifluoromethanesulfonate is O=S(=O)(Oc1cnccn1)C(F)(F)F.
What is the InChIKey of pyrazin-2-yl trifluoromethanesulfonate?
The InChIKey is NSNJFVUZLGNHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O3S/c6-5(7,8)14(11,12)13-4-3-9-1-2-10-4/h1-3H.
What are the key properties of pyrazin-2-yl trifluoromethanesulfonate?
pyrazin-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 pyrazin-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 54128309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).