chempirical

Alpha-(Methylsulphonyl)toluene

C8H10O2SCAS 3112-90-1170.23 g/mol

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Sulfone

Properties

Molecular formula
C8H10O2S
Molar mass
170.23 g/mol
Exact mass
170.0402 Da
Melting point
127 °C
logP
1.23Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
3112-90-1
SMILES
CS(=O)(=O)Cc1ccccc1
InChIKey
BEARMXYKACECDH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

Weigh it out

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Names and synonyms

7 names
  • [(Methylsulfonyl)methyl]benzene
  • Benzene, [(methylsulfonyl)methyl]-
  • Sulfone, benzyl methyl
  • Benzyl methyl sulfone
  • Methyl benzyl sulfone
  • NSC 409406
  • (Methanesulfonylmethyl)benzene

Work with Alpha-(Methylsulphonyl)toluene

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

Benzenemethanesulfonyl chloride1939-99-750 % similar [(Phenylmethyl)sulfonyl]benzene3112-88-750 % similar PMSF329-98-650 % similar Phenylmethanesulfonamide4563-33-150 % similar Ethylbenzene100-41-444 % similar n-Propylbenzene103-65-142 % similar n-Butylbenzene104-51-841 % similar Methyl phenyl sulfone3112-85-439 % similar

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

Same formula

2,5-Dimethoxythiophenol1483-27-8 Methyl p-tolyl sulfone3185-99-7 9-Thiabicyclo(3.3.1)nonane-2,6-dione37918-35-7 2-Thiophenebutanoic acid4653-11-6 Ethyl 2-thienylacetate57382-97-5 Furfuryl thiopropionate59020-85-8 p-Tolyl methyl sulfone59203-01-9 (Ethylsulphonyl)benzene599-70-2

Elsewhere

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