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

C22H22O5S — CID 11361518

IUPAC6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCC(C)COc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C22H22O5S/c1-15(2)14-26-20-13-19(16-7-5-4-6-8-16)21(22(23)27-20)17-9-11-18(12-10-17)28(3,24)25/h4-13,15H,14H2,1-3H3
InChIKeyYZEZCHQEXAVVGK-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.41
Rot. Bonds6

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

6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (PubChem CID 11361518) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is 6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
PubChem CID11361518
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCC(C)COc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C22H22O5S/c1-15(2)14-26-20-13-19(16-7-5-4-6-8-16)21(22(23)27-20)17-9-11-18(12-10-17)28(3,24)25/h4-13,15H,14H2,1-3H3
InChIKeyYZEZCHQEXAVVGK-UHFFFAOYSA-N
XLogP4.41
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The IUPAC name of 6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (CID 11361518) is 6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The canonical SMILES for 6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is CC(C)COc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1.
What is the InChIKey of 6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The InChIKey is YZEZCHQEXAVVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S/c1-15(2)14-26-20-13-19(16-7-5-4-6-8-16)21(22(23)27-20)17-9-11-18(12-10-17)28(3,24)25/h4-13,15H,14H2,1-3H3.
What are the key properties of 6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one has a molecular weight of 398.48 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropoxy)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 11361518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).