chempirical

Pentafluorobenzyl P-toluenesulfonate

C14H9F5O3SCAS 32974-36-0352.28 g/mol

Open in Covalent MOL file
SOOOFFFFF
Aryl halideSulfonate ester

Properties

Molecular formula
C14H9F5O3S
Molar mass
352.28 g/mol
Exact mass
352.0193 Da
logP
3.60Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

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
32974-36-0
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F
InChIKey
BKNSDBYJUGNUDL-UHFFFAOYSA-N
InChI
InChI=1S/C14H9F5O3S/c1-7-2-4-8(5-3-7)23(20,21)22-6-9-10(15)12(17)14(19)13(18)11(9)16/h2-5H,6H2,1H3

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Names and synonyms

1 names
  • (Pentafluorophenyl)methyl 4-methylbenzene-1-sulfonate

Work with Pentafluorobenzyl P-toluenesulfonate

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

Ethylene glycol ditosylate6315-52-260 % similar 1,3-Propanediol ditosylate5469-66-957 % similar Ethyl p-toluenesulfonate80-40-057 % similar 2-Fluoroethyl p-toluenesulfonate383-50-656 % similar Triethylene glycol ditosylate19249-03-755 % similar 2,2′-Oxybis(ethyl tosylate)7460-82-455 % similar 2,2,2-Trifluoroethyl p-toluenesulfonate433-06-755 % similar Propyl 4-methylbenzenesulfonate599-91-754 % similar

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

Elsewhere

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