4-Acetylphenyl trifluoromethanesulfonate

C₉H₇F₃O₄SCAS 109613-00-5268.21 g/mol

Open in Covalent MOL file

Alkyl halide Ketone Sulfonate ester

Properties

Molecular formula: C₉H₇F₃O₄S
Molar mass: 268.21 g/mol
Exact mass: 268.0017 Da
logP: 2.12Crippen estimate
Polar surface area: 60.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Identifiers

CAS number

109613-00-5

SMILES

CC(=O)C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F

InChIKey

RUMMIUOXQGFCEP-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F3O4S/c1-6(13)7-2-4-8(5-3-7)16-17(14,15)9(10,11)12/h2-5H,1H3

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Names and synonyms

1 names

4-Acetylphenyl triflate

Work with 4-Acetylphenyl trifluoromethanesulfonate

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

1-[4-(Trifluoromethoxy)phenyl]ethanone85013-98-555 % similar 1,1′-(Oxydi-4,1-phenylene)bis[ethanone]2615-11-451 % similar Acetanisole100-06-149 % similar 1-[4-(Difluoromethoxy)phenyl]ethanone83882-67-148 % similar 4-(Trifluoromethyl)acetophenone709-63-747 % similar 1,4-Diacetylbenzene1009-61-647 % similar 1-[4-(Acetyloxy)phenyl]ethanone13031-43-146 % similar 1-(4-Phenoxyphenyl)ethanone5031-78-746 % similar

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

Same formula

2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid142994-06-7

Elsewhere

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