4-Methanesulfonylbenzene-1-sulfonyl chloride

C₇H₇ClO₄S₂CAS 82964-91-8254.70 g/mol

Open in Covalent MOL file

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

H314 Causes severe skin burns and eye damage97.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

82964-91-8

SMILES

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

InChIKey

TYJOQICPGZGYDT-UHFFFAOYSA-N

InChI

InChI=1S/C7H7ClO4S2/c1-13(9,10)6-2-4-7(5-3-6)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

4-Methylsulfonylbenzenesulfonyl chloride

Work with 4-Methanesulfonylbenzene-1-sulfonyl 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

(1,1'-Biphenyl)-4,4'-disulfonyl dichloride3406-84-660 % similar 1-Chloro-4-(methylsulfonyl)benzene98-57-759 % similar 4-Toluenesulfonyl chloride98-59-959 % similar 4-tert-Butylbenzenesulfonyl chloride15084-51-259 % similar Methyl p-tolyl sulfone3185-99-756 % similar p-Tolyl methyl sulfone59203-01-956 % similar 4-Chlorobenzenesulfonyl chloride98-60-256 % similar Methyl phenyl sulfone3112-85-454 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Methylsulfonyl)benzenesulfonyl chloride5335-40-0 2-Methanesulfonylbenzene-1-sulfonyl chloride89265-35-0

Elsewhere

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