p-Tolyl methyl sulfone

C₈H₁₀O₂SCAS 59203-01-9170.23 g/mol

Open in Covalent MOL file

Sulfone

Properties

Molecular formula: C₈H₁₀O₂S
Molar mass: 170.23 g/mol
Exact mass: 170.0402 Da
logP: 1.40Crippen estimate
Polar surface area: 34.1 Å²
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

59203-01-9

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C

InChIKey

YYDNBUBMBZRNQQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3

Weigh it out

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

Names and synonyms

1 names

Methyl P-tolyl sulfone

Work with p-Tolyl methyl 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

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.

Methyl p-tolyl sulfone3185-99-7

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.

All similar compounds

Same formula

2,5-Dimethoxythiophenol1483-27-8 Alpha-(Methylsulphonyl)toluene3112-90-1 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 (Ethylsulphonyl)benzene599-70-2

Elsewhere

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