2-Methanesulfonylbenzene-1-sulfonyl chloride

C₇H₇ClO₄S₂CAS 89265-35-0254.70 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 swallowed12.5% of notifiers
H314 Causes severe skin burns and eye damage87.5% of notifiers
H315 Causes skin irritation12.5% of notifiers
H319 Causes serious eye irritation12.5% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 8 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

89265-35-0

SMILES

CS(=O)(=O)C1=CC=CC=C1S(=O)(=O)Cl

InChIKey

XPJTUCSESGEMOI-UHFFFAOYSA-N

InChI

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

2-(Methylsulfonyl)benzenesulfonyl chloride

Work with 2-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

1,2-Benzenedisulfonyl dichloride6461-76-371 % similar 2-Methylbenzenesulfonyl chloride133-59-557 % similar 2-Chlorobenzenesulfonyl chloride2905-23-953 % similar 2-Bromobenzenesulphonyl chloride2905-25-153 % similar 1,5-Naphthalenedisulfonyl chloride1928-01-452 % similar 2-Fluorobenzenesulfonyl chloride2905-21-752 % similar 2-Iodobenzene-1-sulfonyl chloride63059-29-052 % similar 2-Methoxybenzenesulfonyl chloride10130-87-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Methylsulfonyl)benzenesulfonyl chloride5335-40-0 4-Methanesulfonylbenzene-1-sulfonyl chloride82964-91-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook