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

C25H20O5S — CID 11441846

IUPAC6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one
SMILESCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C25H20O5S/c1-29-20-12-8-18(9-13-20)23-16-22(17-10-14-21(15-11-17)31(2,27)28)24(25(26)30-23)19-6-4-3-5-7-19/h3-16H,1-2H3
InChIKeyJFSOAPWHDSIWHR-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.05
Rot. Bonds5

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

6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one (PubChem CID 11441846) has the molecular formula C25H20O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one
PubChem CID11441846
Molecular FormulaC25H20O5S
Molecular Weight432.50 g/mol
Exact Mass432.10
IUPAC Name6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one
SMILESCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C25H20O5S/c1-29-20-12-8-18(9-13-20)23-16-22(17-10-14-21(15-11-17)31(2,27)28)24(25(26)30-23)19-6-4-3-5-7-19/h3-16H,1-2H3
InChIKeyJFSOAPWHDSIWHR-UHFFFAOYSA-N
XLogP5.05
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-(4-Methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid
CID 44479199
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 3552700
Acetic acid 3-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10044786
3-(4-Methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-4-phenyl-pyran-2-one
CID 10071460
Acetic acid 4-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10090654
Acetic acid 2-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10406946
6-(4-Ethoxy-phenyl)-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11213001
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate
CID 11362161

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
The IUPAC name of 6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one (CID 11441846) is 6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
The canonical SMILES for 6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one is COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
The InChIKey is JFSOAPWHDSIWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5S/c1-29-20-12-8-18(9-13-20)23-16-22(17-10-14-21(15-11-17)31(2,27)28)24(25(26)30-23)19-6-4-3-5-7-19/h3-16H,1-2H3.
What are the key properties of 6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one has a molecular weight of 432.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one is sourced from PubChem (CID 11441846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).