1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone

C22H17F3O3S — CID 16753959

IUPAC1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H17F3O3S/c1-14(26)15-3-5-17(6-4-15)21-13-18(22(23,24)25)9-12-20(21)16-7-10-19(11-8-16)29(2,27)28/h3-13H,1-2H3
InChIKeyLJJUMTQIEJDMFY-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.65
Rot. Bonds4

About 1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone

1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone (PubChem CID 16753959) has the molecular formula C22H17F3O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is 1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
PubChem CID16753959
Molecular FormulaC22H17F3O3S
Molecular Weight418.44 g/mol
Exact Mass418.09
IUPAC Name1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H17F3O3S/c1-14(26)15-3-5-17(6-4-15)21-13-18(22(23,24)25)9-12-20(21)16-7-10-19(11-8-16)29(2,27)28/h3-13H,1-2H3
InChIKeyLJJUMTQIEJDMFY-UHFFFAOYSA-N
XLogP5.65
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone (CID 16753959) is 1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone is CC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone?
The InChIKey is LJJUMTQIEJDMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O3S/c1-14(26)15-3-5-17(6-4-15)21-13-18(22(23,24)25)9-12-20(21)16-7-10-19(11-8-16)29(2,27)28/h3-13H,1-2H3.
What are the key properties of 1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone?
1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone has a molecular weight of 418.44 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone is sourced from PubChem (CID 16753959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).