trifluoromethanesulfonate;2,4,6-triphenylpyrylium

C24H17F3O4S — CID 2778031

IUPACtrifluoromethanesulfonate;2,4,6-triphenylpyrylium
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H17O.CHF3O3S/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;2-1(3,4)8(5,6)7/h1-17H;(H,5,6,7)/q+1;/p-1
InChIKeyYLZGGQOWTSBLMX-UHFFFAOYSA-M
MW458.46 g/mol
LogP6.61
Rot. Bonds3

About trifluoromethanesulfonate;2,4,6-triphenylpyrylium

trifluoromethanesulfonate;2,4,6-triphenylpyrylium (PubChem CID 2778031) has the molecular formula C24H17F3O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is trifluoromethanesulfonate;2,4,6-triphenylpyrylium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;2,4,6-triphenylpyrylium
PubChem CID2778031
Molecular FormulaC24H17F3O4S
Molecular Weight458.46 g/mol
Exact Mass458.08
IUPAC Nametrifluoromethanesulfonate;2,4,6-triphenylpyrylium
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H17O.CHF3O3S/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;2-1(3,4)8(5,6)7/h1-17H;(H,5,6,7)/q+1;/p-1
InChIKeyYLZGGQOWTSBLMX-UHFFFAOYSA-M
XLogP6.61
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 56.61
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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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;2,4,6-triphenylpyrylium?
The IUPAC name of trifluoromethanesulfonate;2,4,6-triphenylpyrylium (CID 2778031) is trifluoromethanesulfonate;2,4,6-triphenylpyrylium.
What is the SMILES notation for trifluoromethanesulfonate;2,4,6-triphenylpyrylium?
The canonical SMILES for trifluoromethanesulfonate;2,4,6-triphenylpyrylium is O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.
What is the InChIKey of trifluoromethanesulfonate;2,4,6-triphenylpyrylium?
The InChIKey is YLZGGQOWTSBLMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17O.CHF3O3S/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;2-1(3,4)8(5,6)7/h1-17H;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;2,4,6-triphenylpyrylium?
trifluoromethanesulfonate;2,4,6-triphenylpyrylium has a molecular weight of 458.46 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;2,4,6-triphenylpyrylium is sourced from PubChem (CID 2778031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).