4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one

C17H15F3O3S — CID 134951345

IUPAC4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one
SMILESCS(=O)(=O)c1ccc(C(CC(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O3S/c1-24(22,23)14-9-7-12(8-10-14)15(17(18,19)20)11-16(21)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3
InChIKeyNOGSSYDCJAGYOK-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.01
Rot. Bonds5

About 4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one

4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one (PubChem CID 134951345) has the molecular formula C17H15F3O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one
PubChem CID134951345
Molecular FormulaC17H15F3O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one
SMILESCS(=O)(=O)c1ccc(C(CC(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O3S/c1-24(22,23)14-9-7-12(8-10-14)15(17(18,19)20)11-16(21)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3
InChIKeyNOGSSYDCJAGYOK-UHFFFAOYSA-N
XLogP4.01
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one (CID 134951345) is 4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one is CS(=O)(=O)c1ccc(C(CC(=O)c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one?
The InChIKey is NOGSSYDCJAGYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3S/c1-24(22,23)14-9-7-12(8-10-14)15(17(18,19)20)11-16(21)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one?
4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one has a molecular weight of 356.37 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-methylsulfonylphenyl)-1-phenylbutan-1-one is sourced from PubChem (CID 134951345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).