6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one

C20H16F2O5S — CID 10223003

IUPAC6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C(F)F)cc2=O)cc1
InChIInChI=1S/C20H16F2O5S/c1-12-3-7-14(8-4-12)26-19-16(23)11-17(20(21)22)27-18(19)13-5-9-15(10-6-13)28(2,24)25/h3-11,20H,1-2H3
InChIKeyZSGDYBFTFRRKPD-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.75
Rot. Bonds5

About 6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one

6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one (PubChem CID 10223003) has the molecular formula C20H16F2O5S and a molecular weight of 406.41 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one
PubChem CID10223003
Molecular FormulaC20H16F2O5S
Molecular Weight406.41 g/mol
Exact Mass406.07
IUPAC Name6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C(F)F)cc2=O)cc1
InChIInChI=1S/C20H16F2O5S/c1-12-3-7-14(8-4-12)26-19-16(23)11-17(20(21)22)27-18(19)13-5-9-15(10-6-13)28(2,24)25/h3-11,20H,1-2H3
InChIKeyZSGDYBFTFRRKPD-UHFFFAOYSA-N
XLogP4.75
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one?
The IUPAC name of 6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one (CID 10223003) is 6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one is Cc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C(F)F)cc2=O)cc1.
What is the InChIKey of 6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one?
The InChIKey is ZSGDYBFTFRRKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O5S/c1-12-3-7-14(8-4-12)26-19-16(23)11-17(20(21)22)27-18(19)13-5-9-15(10-6-13)28(2,24)25/h3-11,20H,1-2H3.
What are the key properties of 6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one?
6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one has a molecular weight of 406.41 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-(4-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one is sourced from PubChem (CID 10223003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).