Pentafluorobenzyl P-toluenesulfonate

C₁₄H₉F₅O₃SCAS 32974-36-0352.28 g/mol

Open in Covalent MOL file

Aryl halide Sulfonate 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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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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