chempirical

2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone

C10H9F3O3SCAS 128306-96-7266.23 g/mol

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Alkyl halideKetoneSulfone

Properties

Molecular formula
C10H9F3O3S
Molar mass
266.23 g/mol
Exact mass
266.0224 Da
logP
1.93Crippen estimate
Polar surface area
51.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
128306-96-7
SMILES
CS(=O)(=O)CC(=O)C1=CC(=CC=C1)C(F)(F)F
InChIKey
DKOAKSYPFZFHMT-UHFFFAOYSA-N
InChI
InChI=1S/C10H9F3O3S/c1-17(15,16)6-9(14)7-3-2-4-8(5-7)10(11,12)13/h2-5H,6H2,1H3

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Names and synonyms

1 names
  • 2-(Methylsulfonyl)-1-[3-(trifluoromethyl)phenyl]ethanone

Work with 2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone2003-10-360 % similar 3′-(Trifluoromethyl)acetophenone349-76-852 % similar 3-(Trifluoromethyl)benzoyl fluoride328-99-450 % similar Ethyl 3-(trifluoromethyl)benzoate76783-59-049 % similar Methyl 3-trifluoromethylbenzoate2557-13-349 % similar Sodium 3-trifluoromethylbenzoate69226-41-149 % similar 3-(Trifluoromethyl)benzoyl chloride2251-65-249 % similar 3-(Trifluoromethyl)benzoic acid454-92-249 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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