Benzo[b]thiophene-3-sulfonyl chloride

C₈H₅ClO₂S₂CAS 18494-87-6232.70 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₅ClO₂S₂
Molar mass: 232.70 g/mol
Exact mass: 231.9419 Da
Melting point: 90 °C
logP: 2.83Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H290 May be corrosive to metals33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H314 Causes severe skin burns and eye damage66.7% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

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

Precautionary statements

P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P337+P317, P363, P390, P403+P233, P405, P406, P501

Identifiers

CAS number

18494-87-6

SMILES

O=S(=O)(Cl)c1csc2ccccc12

InChIKey

WYYRQMZTUXFUTC-UHFFFAOYSA-N

InChI

InChI=1S/C8H5ClO2S2/c9-13(10,11)8-5-12-7-4-2-1-3-6(7)8/h1-5H

Weigh it out

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

Names and synonyms

1 names

1-Benzothiophene-3-sulfonyl chloride

Work with Benzo[b]thiophene-3-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 dichloride6461-76-352 % similar 1,5-Naphthalenedisulfonyl chloride1928-01-452 % similar 1-Naphthalenesulfonyl chloride85-46-150 % similar 2-Chlorobenzenesulfonyl chloride2905-23-944 % similar 2-Bromobenzenesulphonyl chloride2905-25-144 % similar 2-Methylbenzenesulfonyl chloride133-59-543 % similar 2-Fluorobenzenesulfonyl chloride2905-21-743 % similar 2-Iodobenzene-1-sulfonyl chloride63059-29-043 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Benzothiophene-2-sulfonyl chloride90001-64-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook