3-(Methylsulfonyl)benzenesulfonyl chloride

C₇H₇ClO₄S₂CAS 5335-40-0254.70 g/mol

Open in Covalent MOL file

Sulfone

Properties

Molecular formula: C₇H₇ClO₄S₂
Molar mass: 254.70 g/mol
Exact mass: 253.9474 Da
logP: 1.02Crippen estimate
Polar surface area: 68.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H314 Causes severe skin burns and eye damage66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

5335-40-0

SMILES

CS(=O)(=O)C1=CC(=CC=C1)S(=O)(=O)Cl

InChIKey

CQEFJGDLGWJIRV-UHFFFAOYSA-N

InChI

InChI=1S/C7H7ClO4S2/c1-13(9,10)6-3-2-4-7(5-6)14(8,11)12/h2-5H,1H3

Weigh it out

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

Names and synonyms

1 names

3-(Methylsulfonyl)benzenesulfonylchloride

Work with 3-(Methylsulfonyl)benzenesulfonyl chloride

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

1,3-Benzenedisulfonyl dichloride585-47-773 % similar M-Toluenesulfonyl chloride1899-93-059 % similar 3-Chlorobenzenesulfonyl chloride2888-06-458 % similar 3-Fluorobenzenesulfonyl chloride701-27-956 % similar 3-Bromobenzenesulfonyl chloride2905-24-055 % similar 3-Bromophenylmethylsulfone34896-80-555 % similar 3-(Methylsulphonyl)aniline35216-39-855 % similar 3-Methoxybenzenesulfonyl chloride10130-74-254 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methanesulfonylbenzene-1-sulfonyl chloride82964-91-8 2-Methanesulfonylbenzene-1-sulfonyl chloride89265-35-0

Elsewhere

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