pyrazol-1-yl trifluoromethanesulfonate

C4H3F3N2O3S — CID 57066869

IUPACpyrazol-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(On1cccn1)C(F)(F)F
InChIInChI=1S/C4H3F3N2O3S/c5-4(6,7)13(10,11)12-9-3-1-2-8-9/h1-3H
InChIKeySXXYVAFLVFABAF-UHFFFAOYSA-N
MW216.14 g/mol
LogP0.16
Rot. Bonds2

About pyrazol-1-yl trifluoromethanesulfonate

pyrazol-1-yl trifluoromethanesulfonate (PubChem CID 57066869) has the molecular formula C4H3F3N2O3S and a molecular weight of 216.14 g/mol. Its IUPAC name is pyrazol-1-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namepyrazol-1-yl trifluoromethanesulfonate
PubChem CID57066869
Molecular FormulaC4H3F3N2O3S
Molecular Weight216.14 g/mol
Exact Mass215.98
IUPAC Namepyrazol-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(On1cccn1)C(F)(F)F
InChIInChI=1S/C4H3F3N2O3S/c5-4(6,7)13(10,11)12-9-3-1-2-8-9/h1-3H
InChIKeySXXYVAFLVFABAF-UHFFFAOYSA-N
XLogP0.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrazol-1-yl trifluoromethanesulfonate?
The IUPAC name of pyrazol-1-yl trifluoromethanesulfonate (CID 57066869) is pyrazol-1-yl trifluoromethanesulfonate.
What is the SMILES notation for pyrazol-1-yl trifluoromethanesulfonate?
The canonical SMILES for pyrazol-1-yl trifluoromethanesulfonate is O=S(=O)(On1cccn1)C(F)(F)F.
What is the InChIKey of pyrazol-1-yl trifluoromethanesulfonate?
The InChIKey is SXXYVAFLVFABAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N2O3S/c5-4(6,7)13(10,11)12-9-3-1-2-8-9/h1-3H.
What are the key properties of pyrazol-1-yl trifluoromethanesulfonate?
pyrazol-1-yl trifluoromethanesulfonate has a molecular weight of 216.14 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazol-1-yl trifluoromethanesulfonate is sourced from PubChem (CID 57066869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).