3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one

C20H18O4S — CID 11439632

IUPAC3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(Cc2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C20H18O4S/c1-14-12-19(21)18(13-15-6-4-3-5-7-15)20(24-14)16-8-10-17(11-9-16)25(2,22)23/h3-12H,13H2,1-2H3
InChIKeyZEBIMMKAOCYZJL-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.61
Rot. Bonds4

About 3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one

3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (PubChem CID 11439632) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.

Molecular Properties

Compound Name3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
PubChem CID11439632
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(Cc2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C20H18O4S/c1-14-12-19(21)18(13-15-6-4-3-5-7-15)20(24-14)16-8-10-17(11-9-16)25(2,22)23/h3-12H,13H2,1-2H3
InChIKeyZEBIMMKAOCYZJL-UHFFFAOYSA-N
XLogP3.61
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The IUPAC name of 3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (CID 11439632) is 3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.
What is the SMILES notation for 3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The canonical SMILES for 3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is Cc1cc(=O)c(Cc2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The InChIKey is ZEBIMMKAOCYZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-14-12-19(21)18(13-15-6-4-3-5-7-15)20(24-14)16-8-10-17(11-9-16)25(2,22)23/h3-12H,13H2,1-2H3.
What are the key properties of 3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one has a molecular weight of 354.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is sourced from PubChem (CID 11439632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).