Propargyl benzenesulfonate

C9H8O3SCAS 6165-75-9196.22 g/mol

Open in Covalent MOL file
OSOO
AlkyneSulfonate ester

Properties

Molecular formula
C9H8O3S
Molar mass
196.22 g/mol
Exact mass
196.0194 Da
Density
1.2381 g/mL (at 20 °C)
Melting point
178 °C
Boiling point
142–144 °C (at 4 Torr)
logP
1.03Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 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
6165-75-9
SMILES
C#CCOS(=O)(=O)c1ccccc1
InChIKey
RAGBYXLIHQFIPK-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2

Weigh it out

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

Names and synonyms

6 names
  • 2-Propyn-1-ol, 1-benzenesulfonate
  • 2-Propyn-1-ol, benzenesulfonate
  • 2-Propynyl benzenesulfonate
  • Propargyl phenylsulfonate
  • Propargyl besylate
  • 2-Propyn-1-yl benzenesulfonate

Work with Propargyl benzenesulfonate

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

Ethyl benzenesulfonate515-46-855 % similar 3-Butynyl p-toluenesulfonate23418-85-151 % similar Butyl benzenesulfonate80-44-449 % similar (2-Propyn-1-yloxy)benzene13610-02-145 % similar Methyl benzenesulfonate80-18-245 % similar 4-Phenyl-1-butyne16520-62-039 % similar 5-Phenyl-1-pentyne1823-14-938 % similar Ethylene glycol ditosylate6315-52-238 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook