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

C22H15ClO4S — CID 18324974

IUPAC3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15ClO4S/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/h2-13H,1H3
InChIKeyFFISDZWEXIJOMR-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.18
Rot. Bonds3

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

3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 18324974) has the molecular formula C22H15ClO4S and a molecular weight of 410.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID18324974
Molecular FormulaC22H15ClO4S
Molecular Weight410.88 g/mol
Exact Mass410.04
IUPAC Name3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15ClO4S/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/h2-13H,1H3
InChIKeyFFISDZWEXIJOMR-UHFFFAOYSA-N
XLogP5.18
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one (CID 18324974) is 3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one is CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is FFISDZWEXIJOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClO4S/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/h2-13H,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 410.88 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 18324974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).