3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one

C23H18O5S — CID 18325032

IUPAC3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C23H18O5S/c1-27-17-11-7-15(8-12-17)21-22(24)19-5-3-4-6-20(19)28-23(21)16-9-13-18(14-10-16)29(2,25)26/h3-14H,1-2H3
InChIKeyWTLNHFXUBOSLJG-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.54
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one

3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 18325032) has the molecular formula C23H18O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID18325032
Molecular FormulaC23H18O5S
Molecular Weight406.46 g/mol
Exact Mass406.09
IUPAC Name3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C23H18O5S/c1-27-17-11-7-15(8-12-17)21-22(24)19-5-3-4-6-20(19)28-23(21)16-9-13-18(14-10-16)29(2,25)26/h3-14H,1-2H3
InChIKeyWTLNHFXUBOSLJG-UHFFFAOYSA-N
XLogP4.54
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one (CID 18325032) is 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one is COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is WTLNHFXUBOSLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5S/c1-27-17-11-7-15(8-12-17)21-22(24)19-5-3-4-6-20(19)28-23(21)16-9-13-18(14-10-16)29(2,25)26/h3-14H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 406.46 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 18325032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).