chempirical

Ethynyl p-tolyl sulfone

C9H8O2SCAS 13894-21-8180.22 g/mol

Open in Covalent MOL file
SOO
AlkyneSulfone

Properties

Molecular formula
C9H8O2S
Molar mass
180.22 g/mol
Exact mass
180.0245 Da
logP
1.36Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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
13894-21-8
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C#C
InChIKey
FTHKWIMQNXVEHW-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2S/c1-3-12(10,11)9-6-4-8(2)5-7-9/h1,4-7H,2H3

Weigh it out

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

Names and synonyms

8 names
  • 1-Ethynylsulfonyl-4-methylbenzene
  • 1-(Ethynylsulfonyl)-4-methylbenzene
  • 1-(Ethynesulfonyl)-4-methylbenzene
  • Benzene, 1-(ethynylsulfonyl)-4-methyl-
  • Tosylacetylene
  • p-Toluenesulfonylacetylene
  • Ethynylp-tolylsulfone
  • 4-(Ethynylsulfonyl)toluene

Reactions

Work with Ethynyl p-tolyl sulfone

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

4-Methylbenzenesulfonyl cyanide19158-51-160 % similar Methyl p-tolyl sulfone3185-99-747 % similar p-Tolyl methyl sulfone59203-01-947 % similar 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-946 % similar p-Toluenesulfonic acid104-15-445 % similar p-Toluenesulfonic anhydride4124-41-845 % similar 4-Methylbenzenesulfonyl fluoride455-16-345 % similar P-Toluenesulfonamide70-55-345 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook