2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one

C23H15F3O5S — CID 18324904

IUPAC2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H15F3O5S/c1-32(28,29)17-12-8-15(9-13-17)22-20(21(27)18-4-2-3-5-19(18)30-22)14-6-10-16(11-7-14)31-23(24,25)26/h2-13H,1H3
InChIKeyDQINVBPIPYUZKA-UHFFFAOYSA-N
MW460.43 g/mol
LogP5.43
Rot. Bonds4

About 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one

2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one (PubChem CID 18324904) has the molecular formula C23H15F3O5S and a molecular weight of 460.43 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one
PubChem CID18324904
Molecular FormulaC23H15F3O5S
Molecular Weight460.43 g/mol
Exact Mass460.06
IUPAC Name2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H15F3O5S/c1-32(28,29)17-12-8-15(9-13-17)22-20(21(27)18-4-2-3-5-19(18)30-22)14-6-10-16(11-7-14)31-23(24,25)26/h2-13H,1H3
InChIKeyDQINVBPIPYUZKA-UHFFFAOYSA-N
XLogP5.43
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one (CID 18324904) is 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one is CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one?
The InChIKey is DQINVBPIPYUZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O5S/c1-32(28,29)17-12-8-15(9-13-17)22-20(21(27)18-4-2-3-5-19(18)30-22)14-6-10-16(11-7-14)31-23(24,25)26/h2-13H,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one?
2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one has a molecular weight of 460.43 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one is sourced from PubChem (CID 18324904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).