2,6-diphenylpyrylium;trifluoromethanesulfonate

C18H13F3O4S — CID 134911484

IUPAC2,6-diphenylpyrylium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cccc(-c3ccccc3)[o+]2)cc1
InChIInChI=1S/C17H13O.CHF3O3S/c1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15;2-1(3,4)8(5,6)7/h1-13H;(H,5,6,7)/q+1;/p-1
InChIKeyBOAHFWGHDBMVSY-UHFFFAOYSA-M
MW382.36 g/mol
LogP4.95
Rot. Bonds2

About 2,6-diphenylpyrylium;trifluoromethanesulfonate

2,6-diphenylpyrylium;trifluoromethanesulfonate (PubChem CID 134911484) has the molecular formula C18H13F3O4S and a molecular weight of 382.36 g/mol. Its IUPAC name is 2,6-diphenylpyrylium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,6-diphenylpyrylium;trifluoromethanesulfonate
PubChem CID134911484
Molecular FormulaC18H13F3O4S
Molecular Weight382.36 g/mol
Exact Mass382.05
IUPAC Name2,6-diphenylpyrylium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cccc(-c3ccccc3)[o+]2)cc1
InChIInChI=1S/C17H13O.CHF3O3S/c1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15;2-1(3,4)8(5,6)7/h1-13H;(H,5,6,7)/q+1;/p-1
InChIKeyBOAHFWGHDBMVSY-UHFFFAOYSA-M
XLogP4.95
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,5-Diphenylfuran
CID 70387
2,4,6-Triphenylpyrylium
CID 73876
Pyrylium, 2,4,6-triphenyl-, chloride (1:1)
CID 2734003
2,6-DI-Tert-butyl-4-methyl-pyranylium, trifluoro-methanesulfonate
CID 2736809
AG-G-77560
CID 2778031
2,4,6-Triphenylpyrylium tetrafluoroborate
CID 9930615
(E)-3-(2H-chromen-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 155514739
2-Methyl-4,6-diphenylpyranium
CID 410937
2,4-Diphenyl-6-methylpyrylium perchlorate
CID 12203616
Pyrylium, 2,4,6-triphenyl-, perchlorate (1:1)
CID 73875
1-Phenyl-3-(5-(3-(trifluoromethyl)phenyl)-2-furyl)-2-propen-1-one
CID 5727293
Pyrylium, 2,6-bis(1,1-dimethylethyl)-, 1,1,1-trifluoromethanesulfonate (1:1)
CID 44145257

Frequently Asked Questions

What is the IUPAC name of 2,6-diphenylpyrylium;trifluoromethanesulfonate?
The IUPAC name of 2,6-diphenylpyrylium;trifluoromethanesulfonate (CID 134911484) is 2,6-diphenylpyrylium;trifluoromethanesulfonate.
What is the SMILES notation for 2,6-diphenylpyrylium;trifluoromethanesulfonate?
The canonical SMILES for 2,6-diphenylpyrylium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cccc(-c3ccccc3)[o+]2)cc1.
What is the InChIKey of 2,6-diphenylpyrylium;trifluoromethanesulfonate?
The InChIKey is BOAHFWGHDBMVSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13O.CHF3O3S/c1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15;2-1(3,4)8(5,6)7/h1-13H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,6-diphenylpyrylium;trifluoromethanesulfonate?
2,6-diphenylpyrylium;trifluoromethanesulfonate has a molecular weight of 382.36 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenylpyrylium;trifluoromethanesulfonate is sourced from PubChem (CID 134911484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).