[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate

C11H6F6N2O3S — CID 11462533

IUPAC[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(C(F)(F)F)nn1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H6F6N2O3S/c12-10(13,14)8-6-9(22-23(20,21)11(15,16)17)19(18-8)7-4-2-1-3-5-7/h1-6H
InChIKeyJOUKCYIOIJKAAY-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.12
Rot. Bonds3

About [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate

[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate (PubChem CID 11462533) has the molecular formula C11H6F6N2O3S and a molecular weight of 360.24 g/mol. Its IUPAC name is [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate
PubChem CID11462533
Molecular FormulaC11H6F6N2O3S
Molecular Weight360.24 g/mol
Exact Mass360.00
IUPAC Name[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(C(F)(F)F)nn1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H6F6N2O3S/c12-10(13,14)8-6-9(22-23(20,21)11(15,16)17)19(18-8)7-4-2-1-3-5-7/h1-6H
InChIKeyJOUKCYIOIJKAAY-UHFFFAOYSA-N
XLogP3.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.12
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 [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate (CID 11462533) is [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(C(F)(F)F)nn1-c1ccccc1)C(F)(F)F.
What is the InChIKey of [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate?
The InChIKey is JOUKCYIOIJKAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6N2O3S/c12-10(13,14)8-6-9(22-23(20,21)11(15,16)17)19(18-8)7-4-2-1-3-5-7/h1-6H.
What are the key properties of [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate?
[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate has a molecular weight of 360.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11462533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).