6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one

C19H16O4S — CID 11175192

IUPAC6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C19H16O4S/c1-13-12-17(14-6-4-3-5-7-14)18(19(20)23-13)15-8-10-16(11-9-15)24(2,21)22/h3-12H,1-2H3
InChIKeyXHLMYDVGYNUWBV-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.69
Rot. Bonds3

About 6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one

6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (PubChem CID 11175192) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is 6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
PubChem CID11175192
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Name6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C19H16O4S/c1-13-12-17(14-6-4-3-5-7-14)18(19(20)23-13)15-8-10-16(11-9-15)24(2,21)22/h3-12H,1-2H3
InChIKeyXHLMYDVGYNUWBV-UHFFFAOYSA-N
XLogP3.69
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The IUPAC name of 6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (CID 11175192) is 6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The canonical SMILES for 6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is Cc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1.
What is the InChIKey of 6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The InChIKey is XHLMYDVGYNUWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S/c1-13-12-17(14-6-4-3-5-7-14)18(19(20)23-13)15-8-10-16(11-9-15)24(2,21)22/h3-12H,1-2H3.
What are the key properties of 6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one has a molecular weight of 340.40 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 11175192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).