(p-Tolylsulphonyl)acetone

C₁₀H₁₂O₃SCAS 5366-49-4212.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₂O₃S
Molar mass: 212.26 g/mol
Exact mass: 212.0507 Da
Melting point: 51 °C
Boiling point: 167 °C (at 0.1 Torr)
logP: 1.36Crippen estimate
Polar surface area: 51.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

5366-49-4

SMILES

CC(=O)CS(=O)(=O)c1ccc(C)cc1

InChIKey

NDQXJNHOGLQSMB-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O3S/c1-8-3-5-10(6-4-8)14(12,13)7-9(2)11/h3-6H,7H2,1-2H3

Weigh it out

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

Names and synonyms

13 names · show all

1-[(4-Methylphenyl)sulfonyl]-2-propanone
2-Propanone, 1-[(4-methylphenyl)sulfonyl]-
2-Propanone, 1-(p-tolylsulfonyl)-
2-Propanone, p-tolylsulfonyl-
(p-Tolylsulfonyl)acetone
1-Tosyl-2-propanone
1-(4-Toluenesulfonyl)-2-propanone
Tosylacetone
1-(4-Tolylsulfonyl)propan-2-one
1-[(4-Methylphenyl)sulfonyl]acetone
1-(p-Tolylsulfonyl)propan-2-one
1-(4-Methylphenyl)sulfonyl-2-propanone
1-(4-Methylbenzenesulfonyl)propan-2-one

Work with (p-Tolylsulphonyl)acetone

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

Phenylsulfonylacetone5000-44-269 % similar 1-[(4-Chlorophenyl)sulfonyl]-2-propanone5000-48-668 % similar (4-Tolylsulphonyl)acetic acid3937-96-063 % similar 2-((4-Methylphenyl)sulphonyl)-1-phenylethan-1-one31378-03-758 % similar (1Z)-N'-Hydroxy(4-methylbenzene-1-sulfonyl)ethanimidamide72660-98-153 % similar 1-(4-Methylphenyl)propan-2-one2096-86-850 % similar 1-[(2-Chloroethyl)sulfonyl]-4-methylbenzene22381-53-950 % similar 2-[(4-Methylphenyl)sulfonyl]ethanol22381-54-050 % similar

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

Elsewhere

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