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

C22H14ClFO4S — CID 18324982

IUPAC3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C22H14ClFO4S/c1-29(26,27)15-9-6-13(7-10-15)22-20(14-8-11-17(23)18(24)12-14)21(25)16-4-2-3-5-19(16)28-22/h2-12H,1H3
InChIKeyILXRPNOQMGHMLK-UHFFFAOYSA-N
MW428.87 g/mol
LogP5.32
Rot. Bonds3

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

3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 18324982) has the molecular formula C22H14ClFO4S and a molecular weight of 428.87 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID18324982
Molecular FormulaC22H14ClFO4S
Molecular Weight428.87 g/mol
Exact Mass428.03
IUPAC Name3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C22H14ClFO4S/c1-29(26,27)15-9-6-13(7-10-15)22-20(14-8-11-17(23)18(24)12-14)21(25)16-4-2-3-5-19(16)28-22/h2-12H,1H3
InChIKeyILXRPNOQMGHMLK-UHFFFAOYSA-N
XLogP5.32
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.87
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one (CID 18324982) is 3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one is CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is ILXRPNOQMGHMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFO4S/c1-29(26,27)15-9-6-13(7-10-15)22-20(14-8-11-17(23)18(24)12-14)21(25)16-4-2-3-5-19(16)28-22/h2-12H,1H3.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 428.87 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 18324982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).