(6-phenyl-3-pyridinyl) trifluoromethanesulfonate

C12H8F3NO3S — CID 101475551

IUPAC(6-phenyl-3-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccccc2)nc1)C(F)(F)F
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)20(17,18)19-10-6-7-11(16-8-10)9-4-2-1-3-5-9/h1-8H
InChIKeyWHBJILKRBWCTQP-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.98
Rot. Bonds3

About (6-phenyl-3-pyridinyl) trifluoromethanesulfonate

(6-phenyl-3-pyridinyl) trifluoromethanesulfonate (PubChem CID 101475551) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is (6-phenyl-3-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-phenyl-3-pyridinyl) trifluoromethanesulfonate
PubChem CID101475551
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name(6-phenyl-3-pyridinyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccccc2)nc1)C(F)(F)F
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)20(17,18)19-10-6-7-11(16-8-10)9-4-2-1-3-5-9/h1-8H
InChIKeyWHBJILKRBWCTQP-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

[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate
CID 21185175
(6-phenyl-3-pyridinyl)oxyboronic acid
CID 71236439
(6-benzhydryloxycarbonyloxy-3-pyridinyl) trifluoromethanesulfonate
CID 91280060
5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)
CID 159639576
tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate
CID 126638838
(3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate
CID 12969696
[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
CID 90112227
[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl] trifluoromethanesulfonate
CID 166504739
[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 58058839
5-(2,6-dimethylphenoxy)-2-phenylpyridine
CID 168848324
iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide
CID 74220779
[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
CID 166806132

Frequently Asked Questions

What is the IUPAC name of (6-phenyl-3-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (6-phenyl-3-pyridinyl) trifluoromethanesulfonate (CID 101475551) is (6-phenyl-3-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (6-phenyl-3-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (6-phenyl-3-pyridinyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccccc2)nc1)C(F)(F)F.
What is the InChIKey of (6-phenyl-3-pyridinyl) trifluoromethanesulfonate?
The InChIKey is WHBJILKRBWCTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c13-12(14,15)20(17,18)19-10-6-7-11(16-8-10)9-4-2-1-3-5-9/h1-8H.
What are the key properties of (6-phenyl-3-pyridinyl) trifluoromethanesulfonate?
(6-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 (6-phenyl-3-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 101475551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).