3-Butynyl p-toluenesulfonate

C11H12O3SCAS 23418-85-1224.27 g/mol

Open in Covalent MOL file
OSOO
AlkyneSulfonate ester

Properties

Molecular formula
C11H12O3S
Molar mass
224.27 g/mol
Exact mass
224.0507 Da
Boiling point
90 °C (at NaN Torr)
logP
1.72Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 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
23418-85-1
SMILES
C#CCCOS(=O)(=O)c1ccc(C)cc1
InChIKey
STOASOOVVADOKH-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

17 names · show all
  • 3-Butyn-1-ol, 1-(4-methylbenzenesulfonate)
  • 3-Butyn-1-ol, p-toluenesulfonate
  • 3-Butyn-1-ol, 4-methylbenzenesulfonate
  • 4-p-Tolylsulfonyloxy-1-butyne
  • 3-Butyn-1-yl p-toluenesulfonate
  • 3-Butyn-1-yl p-tosylate
  • 3-Butynyl tosylate
  • 3-Butynyl 4-methylbenzenesulfonate
  • 3-Butyn-1-ol tosylate
  • 4-Methylbenzenesulfonic acid 3-butynyl ester
  • Toluene-4-sulfonic acid but-3-ynyl ester
  • NSC 116062
  • 4-(Tosyloxy)-1-butyne
  • 3-Butyn-1-yl tosylate
  • 3-Butynyl 4-toluenesulfonate
  • Homopropargyl tosylate
  • 3-Butyn-1-yl 4-methylbenzenesulfonate

Work with 3-Butynyl 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 ditosylate6315-52-270 % similar 1,3-Propanediol ditosylate5469-66-966 % similar Triethylene glycol ditosylate19249-03-764 % similar 2,2′-Oxybis(ethyl tosylate)7460-82-464 % similar Propyl 4-methylbenzenesulfonate599-91-762 % similar 2-Methoxyethyl p-toluenesulfonate17178-10-861 % similar 2-Fluoroethyl p-toluenesulfonate383-50-661 % similar 2-Chloroethyl p-toluenesulfonate80-41-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-3-(Benzoylthio)-2-methylpropionic acid72679-02-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook