Ethyl p-toluenesulfonate

C9H12O3SCAS 80-40-0200.25 g/mol

Open in Covalent MOL file
OSOO
Sulfonate ester

Properties

Molecular formula
C9H12O3S
Molar mass
200.25 g/mol
Exact mass
200.0507 Da
Density
1.17 g/mL
Melting point
33 °C
Boiling point
173 °C (at 15 Torr)
Flash point
157.8 °C
logP
1.72Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 169 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
80-40-0
SMILES
CCOS(=O)(=O)c1ccc(C)cc1
InChIKey
VRZVPALEJCLXPR-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

Weigh it out

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

Names and synonyms

11 names
  • Benzenesulfonic acid, 4-methyl-, ethyl ester
  • p-Toluenesulfonic acid, ethyl ester
  • Ethyl p-methylbenzenesulfonate
  • Ethyl tosylate
  • Ethyl p-tosylate
  • Ethyl toluenesulfonate
  • Ethyl 4-toluenesulfonate
  • Ethyl 4-methylbenzenesulfonate
  • Toluene-4-sulfonic acid ethyl ester
  • NSC 8887
  • Aldrich 104256

Work with Ethyl 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 ditosylate6315-52-272 % similar Propyl 4-methylbenzenesulfonate599-91-769 % similar 1,3-Propanediol ditosylate5469-66-968 % similar Ethyl benzenesulfonate515-46-867 % similar Triethylene glycol ditosylate19249-03-766 % similar 2,2′-Oxybis(ethyl tosylate)7460-82-466 % similar Diethyl P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]phosphonate31618-90-365 % similar Butyl p-toluenesulfonate778-28-965 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-[(4-Methylphenyl)sulfonyl]ethanol22381-54-0 2,4,6-Trimethylbenzenesulfonic acid3453-83-6 Methyl 3-(furfurylthio)propionate94278-26-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook