Methyl p-tolyl sulfone
Properties
- Molecular formula
- C8H10O2S
- Molar mass
- 170.23 g/mol
- Exact mass
- 170.0402 Da
- Melting point
- 89 °C
- Boiling point
- 90 °C
- logP
- 1.40Crippen estimate
- Polar surface area
- 34.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H302 Harmful if swallowed88.6% of notifiers
- H315 Causes skin irritation88.6% of notifiers
- H318 Causes serious eye damage88.6% of notifiers
- H335 May cause respiratory irritation88.6% of notifiers
Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
3185-99-7SMILES
Cc1ccc(S(C)(=O)=O)cc1InChIKey
YYDNBUBMBZRNQQ-UHFFFAOYSA-NInChI
InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
17 names · show all
- Benzene, 1-methyl-4-(methylsulfonyl)-
- Sulfone, methyl p-tolyl
- 1-Methyl-4-(methylsulfonyl)benzene
- p-Tolyl methyl sulfone
- Methyl 4-methylphenyl sulfone
- Methyl 4-tolyl sulfone
- p-(Methylsulfonyl)toluene
- (p-Tolylsulfonyl)methane
- 4-Methylsulfonyltoluene
- Methyl p-methylphenyl sulfone
- NSC 2722
- NSC 29038
- 4-Methylphenyl methyl sulfone
- 1-(Methylsulfonyl)-4-methylbenzene
- 4-Methylsulfonyl-1-methylbenzene
- 4-(Methanesulfonyl)toluene
- 1-Methanesulfonyl-4-methylbenzene
Reactions
Work with Methyl 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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Methyl phenyl sulfone3112-85-458 % similar
4-(Methylsulfonyl)phenol14763-60-158 % similar
1-Bromo-4-(methylsulphonyl)benzene3466-32-858 % similar
4-Fluorophenyl methyl sulfone455-15-258 % similar
4-(Methylsulfonyl)aniline5470-49-558 % similar
1-Chloro-4-(methylsulfonyl)benzene98-57-758 % similar
4-Methanesulfonylbenzene-1-sulfonyl chloride82964-91-856 % similar
4-(Methylsulfonyl)benzaldehyde5398-77-654 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.