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

C20H15F3O4S — CID 10179609

IUPAC6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one
SMILESCc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C(F)(F)F)cc2)c(=O)o1
InChIInChI=1S/C20H15F3O4S/c1-12-11-17(13-5-9-16(10-6-13)28(2,25)26)18(19(24)27-12)14-3-7-15(8-4-14)20(21,22)23/h3-11H,1-2H3
InChIKeySVFSYHZCLHSASJ-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.70
Rot. Bonds3

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

6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one (PubChem CID 10179609) has the molecular formula C20H15F3O4S and a molecular weight of 408.40 g/mol. Its IUPAC name is 6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one.

Molecular Properties

Compound Name6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one
PubChem CID10179609
Molecular FormulaC20H15F3O4S
Molecular Weight408.40 g/mol
Exact Mass408.06
IUPAC Name6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one
SMILESCc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C(F)(F)F)cc2)c(=O)o1
InChIInChI=1S/C20H15F3O4S/c1-12-11-17(13-5-9-16(10-6-13)28(2,25)26)18(19(24)27-12)14-3-7-15(8-4-14)20(21,22)23/h3-11H,1-2H3
InChIKeySVFSYHZCLHSASJ-UHFFFAOYSA-N
XLogP4.70
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one?
The IUPAC name of 6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one (CID 10179609) is 6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one.
What is the SMILES notation for 6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one?
The canonical SMILES for 6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one is Cc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C(F)(F)F)cc2)c(=O)o1.
What is the InChIKey of 6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one?
The InChIKey is SVFSYHZCLHSASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O4S/c1-12-11-17(13-5-9-16(10-6-13)28(2,25)26)18(19(24)27-12)14-3-7-15(8-4-14)20(21,22)23/h3-11H,1-2H3.
What are the key properties of 6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one?
6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one has a molecular weight of 408.40 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]pyran-2-one is sourced from PubChem (CID 10179609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).