(2-pyridin-2-ylphenyl) trifluoromethanesulfonate

C12H8F3NO3S — CID 10924687

IUPAC(2-pyridin-2-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccccn1)C(F)(F)F
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)20(17,18)19-11-7-2-1-5-9(11)10-6-3-4-8-16-10/h1-8H
InChIKeyTXOCVJFWXXKADE-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.98
Rot. Bonds3

About (2-pyridin-2-ylphenyl) trifluoromethanesulfonate

(2-pyridin-2-ylphenyl) trifluoromethanesulfonate (PubChem CID 10924687) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is (2-pyridin-2-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-pyridin-2-ylphenyl) trifluoromethanesulfonate
PubChem CID10924687
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name(2-pyridin-2-ylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccccn1)C(F)(F)F
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)20(17,18)19-11-7-2-1-5-9(11)10-6-3-4-8-16-10/h1-8H
InChIKeyTXOCVJFWXXKADE-UHFFFAOYSA-N
XLogP2.98
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-pyridin-2-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-pyridin-2-ylphenyl) trifluoromethanesulfonate (CID 10924687) is (2-pyridin-2-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-pyridin-2-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-pyridin-2-ylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1-c1ccccn1)C(F)(F)F.
What is the InChIKey of (2-pyridin-2-ylphenyl) trifluoromethanesulfonate?
The InChIKey is TXOCVJFWXXKADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c13-12(14,15)20(17,18)19-11-7-2-1-5-9(11)10-6-3-4-8-16-10/h1-8H.
What are the key properties of (2-pyridin-2-ylphenyl) trifluoromethanesulfonate?
(2-pyridin-2-ylphenyl) trifluoromethanesulfonate has a molecular weight of 303.26 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 10924687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).