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

C20H18O5S — CID 10133741

IUPAC6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(Oc2ccccc2C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C20H18O5S/c1-13-6-4-5-7-18(13)25-20-17(21)12-14(2)24-19(20)15-8-10-16(11-9-15)26(3,22)23/h4-12H,1-3H3
InChIKeyQFGVWVQHHYWJKM-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.12
Rot. Bonds4

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

6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one (PubChem CID 10133741) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is 6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one.

Molecular Properties

Compound Name6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one
PubChem CID10133741
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Name6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(Oc2ccccc2C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C20H18O5S/c1-13-6-4-5-7-18(13)25-20-17(21)12-14(2)24-19(20)15-8-10-16(11-9-15)26(3,22)23/h4-12H,1-3H3
InChIKeyQFGVWVQHHYWJKM-UHFFFAOYSA-N
XLogP4.12
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-one
CID 356316
1-Methyl-4-(4-phenoxyphenyl)sulfonylbenzene
CID 759355
3-(2,4-Difluoro-phenoxy)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9865298
3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-(methylsulfinyl)phenyl)-4H-pyran-4-one
CID 9867708
3-(3,4-Difluorophenoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-5H-furan-2-one
CID 9908624
3-(4-Fluoro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 9929562
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenoxy-5H-furan-2-one
CID 9950669
3-(4-Fluoro-2-methyl-phenoxy)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 10110822
3-(4-Bromo-2-fluoro-phenoxy)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 10138952
3-(3-Fluoro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156369
3-(3,5-Difluoro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10200639
3-(2,4-Difluorophenoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-5H-furan-2-one
CID 10200640

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one?
The IUPAC name of 6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one (CID 10133741) is 6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one.
What is the SMILES notation for 6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one?
The canonical SMILES for 6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one is Cc1cc(=O)c(Oc2ccccc2C)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one?
The InChIKey is QFGVWVQHHYWJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5S/c1-13-6-4-5-7-18(13)25-20-17(21)12-14(2)24-19(20)15-8-10-16(11-9-15)26(3,22)23/h4-12H,1-3H3.
What are the key properties of 6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one?
6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one has a molecular weight of 370.43 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-methylphenoxy)-2-(4-methylsulfonylphenyl)pyran-4-one is sourced from PubChem (CID 10133741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).