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

C23H17ClO5S — CID 142639582

IUPAC3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCOc1cc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=O)ccc1Cl
InChIInChI=1S/C23H17ClO5S/c1-28-20-13-15(9-12-18(20)24)21-22(25)17-5-3-4-6-19(17)29-23(21)14-7-10-16(11-8-14)30(2,26)27/h3-13H,1-2H3
InChIKeyRJPJFQVGIHWIOV-UHFFFAOYSA-N
MW440.90 g/mol
LogP5.19
Rot. Bonds4

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

3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 142639582) has the molecular formula C23H17ClO5S and a molecular weight of 440.90 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID142639582
Molecular FormulaC23H17ClO5S
Molecular Weight440.90 g/mol
Exact Mass440.05
IUPAC Name3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCOc1cc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=O)ccc1Cl
InChIInChI=1S/C23H17ClO5S/c1-28-20-13-15(9-12-18(20)24)21-22(25)17-5-3-4-6-19(17)29-23(21)14-7-10-16(11-8-14)30(2,26)27/h3-13H,1-2H3
InChIKeyRJPJFQVGIHWIOV-UHFFFAOYSA-N
XLogP5.19
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324974
3-(2,6-dichlorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 142639106
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324902
3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639321
3-(4-hydroxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324893
2-(3,4-dimethoxyphenyl)-3-phenylchromen-4-one
CID 140540725
3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
CID 18324977
4-[4-oxo-3-(2,4,6-trichlorophenyl)chromen-2-yl]benzenesulfonamide
CID 142639381
6-fluoro-3-(6-methoxy-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18325037
4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324999
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
CID 18324932
3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639417

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one (CID 142639582) is 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one is COc1cc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc3c2=O)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is RJPJFQVGIHWIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO5S/c1-28-20-13-15(9-12-18(20)24)21-22(25)17-5-3-4-6-19(17)29-23(21)14-7-10-16(11-8-14)30(2,26)27/h3-13H,1-2H3.
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 440.90 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 142639582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).