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

C19H16O5S — CID 11279733

IUPAC6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one
SMILESCc1cc(=O)c(Oc2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H16O5S/c1-13-12-17(20)19(24-15-6-4-3-5-7-15)18(23-13)14-8-10-16(11-9-14)25(2,21)22/h3-12H,1-2H3
InChIKeyXRHLSOYDPVRXAE-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.81
Rot. Bonds4

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

6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one (PubChem CID 11279733) has the molecular formula C19H16O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is 6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one.

Molecular Properties

Compound Name6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one
PubChem CID11279733
Molecular FormulaC19H16O5S
Molecular Weight356.40 g/mol
Exact Mass356.07
IUPAC Name6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one
SMILESCc1cc(=O)c(Oc2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H16O5S/c1-13-12-17(20)19(24-15-6-4-3-5-7-15)18(23-13)14-8-10-16(11-9-14)25(2,21)22/h3-12H,1-2H3
InChIKeyXRHLSOYDPVRXAE-UHFFFAOYSA-N
XLogP3.81
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one?
The IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one (CID 11279733) is 6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one.
What is the SMILES notation for 6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one?
The canonical SMILES for 6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one is Cc1cc(=O)c(Oc2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one?
The InChIKey is XRHLSOYDPVRXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5S/c1-13-12-17(20)19(24-15-6-4-3-5-7-15)18(23-13)14-8-10-16(11-9-14)25(2,21)22/h3-12H,1-2H3.
What are the key properties of 6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one?
6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one has a molecular weight of 356.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylsulfonylphenyl)-3-phenoxypyran-4-one is sourced from PubChem (CID 11279733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).