Ethyl (R)-4-phenyl-2-[[(trifluoromethyl)sulfonyl]oxy]butyrate

C₁₃H₁₅F₃O₅SCAS 88767-98-0340.31 g/mol

Open in Covalent MOL file

Alkyl halide Ester Sulfonate ester

Properties

Molecular formula: C₁₃H₁₅F₃O₅S
Molar mass: 340.31 g/mol
Exact mass: 340.0592 Da
logP: 2.42Crippen estimate
Polar surface area: 69.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 7
Stereocentres: Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

88767-98-0

SMILES

CCOC(=O)[C@@H](CCC1=CC=CC=C1)OS(=O)(=O)C(F)(F)F

InChIKey

UDJNHUAEPSYCRU-LLVKDONJSA-N

InChI

InChI=1S/C13H15F3O5S/c1-2-20-12(17)11(21-22(18,19)13(14,15)16)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m1/s1

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Names and synonyms

1 names

Ethyl (2R)-4-phenyl-2-((trifluoromethanesulfonyl)oxy)butanoate

Work with Ethyl (R)-4-phenyl-2-[[(trifluoromethyl)sulfonyl]oxy]butyrate

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

1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-855 % similar Ethyl (S)-2-hydroxy-4-phenylbutyrate125639-64-752 % similar Ethyl 2,4-diphenylbutanoate53608-81-452 % similar Ethyl (R)-2-hydroxy-4-phenylbutyrate90315-82-552 % similar (S)-Ethyl 2-amino-4-phenylbutanoate hydrochloride90891-21-749 % similar 1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-847 % similar Ethyl 1-(phenylmethyl)-4-piperidinecarboxylate24228-40-844 % similar N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine82717-96-243 % similar

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

Elsewhere

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