(4-phenyl-3-pyridinyl) trifluoromethanesulfonate

C12H8F3NO3S — CID 139986386

IUPAC(4-phenyl-3-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cnccc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)20(17,18)19-11-8-16-7-6-10(11)9-4-2-1-3-5-9/h1-8H
InChIKeyQGJHZOHVRGZPGZ-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.98
Rot. Bonds3

About (4-phenyl-3-pyridinyl) trifluoromethanesulfonate

(4-phenyl-3-pyridinyl) trifluoromethanesulfonate (PubChem CID 139986386) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is (4-phenyl-3-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-phenyl-3-pyridinyl) trifluoromethanesulfonate
PubChem CID139986386
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name(4-phenyl-3-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cnccc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)20(17,18)19-11-8-16-7-6-10(11)9-4-2-1-3-5-9/h1-8H
InChIKeyQGJHZOHVRGZPGZ-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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Related Compounds

(4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate
CID 139986370
[4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate
CID 139986270
(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475553
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
isoquinolin-5-yl trifluoromethanesulfonate
CID 15171927
(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
CID 54523576
[3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate
CID 139986439
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate
CID 167591482
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
1-[(4-phenyl-3-pyridinyl)oxy]propan-2-one
CID 54194916
[4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate
CID 169054814

Frequently Asked Questions

What is the IUPAC name of (4-phenyl-3-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (4-phenyl-3-pyridinyl) trifluoromethanesulfonate (CID 139986386) is (4-phenyl-3-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-phenyl-3-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (4-phenyl-3-pyridinyl) trifluoromethanesulfonate is O=S(=O)(Oc1cnccc1-c1ccccc1)C(F)(F)F.
What is the InChIKey of (4-phenyl-3-pyridinyl) trifluoromethanesulfonate?
The InChIKey is QGJHZOHVRGZPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c13-12(14,15)20(17,18)19-11-8-16-7-6-10(11)9-4-2-1-3-5-9/h1-8H.
What are the key properties of (4-phenyl-3-pyridinyl) trifluoromethanesulfonate?
(4-phenyl-3-pyridinyl) 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 (4-phenyl-3-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 139986386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).