3-Bromophenylmethylsulfone

C7H7BrO2SCAS 34896-80-5235.09 g/mol

Open in Covalent MOL file
SOOBr
Aryl halideSulfone

Properties

Molecular formula
C7H7BrO2S
Molar mass
235.09 g/mol
Exact mass
233.9350 Da
logP
1.85Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
34896-80-5
SMILES
CS(=O)(=O)C1=CC(=CC=C1)Br
InChIKey
WBOMXUMQOVQNKT-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3

Weigh it out

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

Names and synonyms

1 names
  • Benzene, 1-bromo-3-(methylsulfonyl)-

Work with 3-Bromophenylmethylsulfone

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

3-(Methylsulphonyl)aniline35216-39-861 % similar 3-Bromobenzenesulfonyl chloride2905-24-056 % similar 3-Bromobenzene-1-sulfonamide89599-01-956 % similar 3-(Methylsulfonyl)benzenesulfonyl chloride5335-40-055 % similar Methyl phenyl sulfone3112-85-454 % similar 3-(Methylsulfonyl)phenylboronic acid373384-18-051 % similar 3-Methanesulfonylbenzoic acid5345-27-749 % similar 1,3-Dibromobenzene108-36-146 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-3-thiophenecarboxylic acid ethyl ester224449-33-6 1-Bromo-4-(methylsulphonyl)benzene3466-32-8 Ethyl 5-bromothiophene-2-carboxylate5751-83-7 Ethyl2-bromothiophene-3-carboxylate632325-50-9

Elsewhere

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