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

C22H16O5S — CID 18324893

IUPAC3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(O)cc2)cc1
InChIInChI=1S/C22H16O5S/c1-28(25,26)17-12-8-15(9-13-17)22-20(14-6-10-16(23)11-7-14)21(24)18-4-2-3-5-19(18)27-22/h2-13,23H,1H3
InChIKeyNKJHSUMFCATAIJ-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.24
Rot. Bonds3

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

3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 18324893) has the molecular formula C22H16O5S and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID18324893
Molecular FormulaC22H16O5S
Molecular Weight392.43 g/mol
Exact Mass392.07
IUPAC Name3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(O)cc2)cc1
InChIInChI=1S/C22H16O5S/c1-28(25,26)17-12-8-15(9-13-17)22-20(14-6-10-16(23)11-7-14)21(24)18-4-2-3-5-19(18)27-22/h2-13,23H,1H3
InChIKeyNKJHSUMFCATAIJ-UHFFFAOYSA-N
XLogP4.24
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one (CID 18324893) is 3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one is CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(O)cc2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is NKJHSUMFCATAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5S/c1-28(25,26)17-12-8-15(9-13-17)22-20(14-6-10-16(23)11-7-14)21(24)18-4-2-3-5-19(18)27-22/h2-13,23H,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 392.43 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 18324893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).