4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one

C25H17F3O4S — CID 11225183

IUPAC4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C25H17F3O4S/c1-33(30,31)20-13-9-16(10-14-20)21-15-22(17-7-11-19(12-8-17)25(26,27)28)32-24(29)23(21)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyFYOIVGQPIZYFBS-UHFFFAOYSA-N
MW470.47 g/mol
LogP6.06
Rot. Bonds4

About 4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one

4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one (PubChem CID 11225183) has the molecular formula C25H17F3O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one
PubChem CID11225183
Molecular FormulaC25H17F3O4S
Molecular Weight470.47 g/mol
Exact Mass470.08
IUPAC Name4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C25H17F3O4S/c1-33(30,31)20-13-9-16(10-14-20)21-15-22(17-7-11-19(12-8-17)25(26,27)28)32-24(29)23(21)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyFYOIVGQPIZYFBS-UHFFFAOYSA-N
XLogP6.06
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one?
The IUPAC name of 4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one (CID 11225183) is 4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one is CS(=O)(=O)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)oc(=O)c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one?
The InChIKey is FYOIVGQPIZYFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3O4S/c1-33(30,31)20-13-9-16(10-14-20)21-15-22(17-7-11-19(12-8-17)25(26,27)28)32-24(29)23(21)18-5-3-2-4-6-18/h2-15H,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one?
4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one has a molecular weight of 470.47 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one is sourced from PubChem (CID 11225183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).