3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one

C11H11F3O3S — CID 57184391

IUPAC3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one
SMILESCC(=O)C(C)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F3O3S/c1-7(15)8(2)18(16,17)10-6-4-3-5-9(10)11(12,13)14/h3-6,8H,1-2H3
InChIKeyCMDBHKAEJOARRV-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.46
Rot. Bonds3

About 3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one

3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one (PubChem CID 57184391) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one
PubChem CID57184391
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one
SMILESCC(=O)C(C)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F3O3S/c1-7(15)8(2)18(16,17)10-6-4-3-5-9(10)11(12,13)14/h3-6,8H,1-2H3
InChIKeyCMDBHKAEJOARRV-UHFFFAOYSA-N
XLogP2.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(p-Tolylsulphonyl)acetone
CID 79327
3-acetyl-4-[(4-methylphenyl)sulfonyl]-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 1485939
1,1,1-Trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
CID 60722950
1,1,1-Trifluoro-3-(3-methylphenyl)sulfanylpropan-2-one
CID 66465190
3-[(2,5-Dimethylphenyl)sulfanyl]-1,1,1-trifluoropropan-2-one
CID 71340365
3-(4-Tert-butylphenyl)sulfinyl-1,1,1-trifluoropropan-2-one
CID 76313035
1,1,1-Trifluoro-3-(2-phenylethylsulfonyl)propan-2-one
CID 76313036
3-(2,6-Dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 76320290
3-(2,4-Dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 76327478
1,1,1-Trifluoro-3-(2-propan-2-ylphenyl)sulfanylpropan-2-one
CID 76334745
Sbb058976
CID 264831
4-Fluoro-1-(methanesulfonyl)-2-methylbenzene
CID 2761065

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The IUPAC name of 3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one (CID 57184391) is 3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The canonical SMILES for 3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one is CC(=O)C(C)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The InChIKey is CMDBHKAEJOARRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-7(15)8(2)18(16,17)10-6-4-3-5-9(10)11(12,13)14/h3-6,8H,1-2H3.
What are the key properties of 3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one has a molecular weight of 280.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one is sourced from PubChem (CID 57184391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).