[4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate

C13H7F6NO3S — CID 138968837

IUPAC[4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2)cc(C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C13H7F6NO3S/c14-12(15,16)10-6-9(8-4-2-1-3-5-8)7-11(20-10)23-24(21,22)13(17,18)19/h1-7H
InChIKeyGOYVZJBVEJBMAK-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.00
Rot. Bonds3

About [4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate

[4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 138968837) has the molecular formula C13H7F6NO3S and a molecular weight of 371.26 g/mol. Its IUPAC name is [4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate
PubChem CID138968837
Molecular FormulaC13H7F6NO3S
Molecular Weight371.26 g/mol
Exact Mass371.01
IUPAC Name[4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2)cc(C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C13H7F6NO3S/c14-12(15,16)10-6-9(8-4-2-1-3-5-8)7-11(20-10)23-24(21,22)13(17,18)19/h1-7H
InChIKeyGOYVZJBVEJBMAK-UHFFFAOYSA-N
XLogP4.00
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.00
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

2-(Trifluoromethylsulfonyloxy)-6-methylpyridine
CID 10847672
2-(Trifluoromethylsulfonyloxy)quinoline
CID 11196667
2-Methylquinolin-4-yl trifluoromethanesulfonate
CID 14657657
Phenanthridin-6-yl trifluoromethanesulfonate
CID 58159739
(4-methyl-5H-indeno[1,2-b]pyridin-2-yl) trifluoromethanesulfonate
CID 10735103
[(1S,9S)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl] trifluoromethanesulfonate
CID 11067195
Quinolin-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 135052857
[6-Methyl-2-(trifluoromethyl)quinolin-4-yl] trifluoromethanesulfonate
CID 135076171
(2-Methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 135076820
(4,6-Diphenyl-2-pyridinyl) trifluoromethanesulfonate
CID 138963355
Methanesulfonyloxyquinoline
CID 12378944
(6-Methyl-2-pyridinyl) 4-methylbenzenesulfonate
CID 23349464

Frequently Asked Questions

What is the IUPAC name of [4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate (CID 138968837) is [4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccccc2)cc(C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of [4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is GOYVZJBVEJBMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6NO3S/c14-12(15,16)10-6-9(8-4-2-1-3-5-8)7-11(20-10)23-24(21,22)13(17,18)19/h1-7H.
What are the key properties of [4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate?
[4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 371.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 138968837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).