1-Benzothiophene-2-sulfonyl chloride

C₈H₅ClO₂S₂CAS 90001-64-2232.70 g/mol

Open in Covalent MOL file

Properties

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

Hazards

Danger

H302 Harmful if swallowed25% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

90001-64-2

SMILES

C1=CC=C2C(=C1)C=C(S2)S(=O)(=O)Cl

InChIKey

FKIIVBOPAHICHQ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 1-Benzothiophene-2-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

2-Naphthalenesulfonyl chloride93-11-846 % similar 2,3-Dichlorothiophene-5-sulphonyl chloride126714-85-044 % similar 2-Thiophenesulfonyl chloride16629-19-944 % similar 4,5-Dibromothiophene-2-sulfonyl chloride81606-31-743 % similar 5-Chloro-2-thiophenesulfonyl chloride2766-74-743 % similar Benzo[B]thiophene-2-carbonyl chloride39827-11-742 % similar 1,2-Benzenedisulfonyl dichloride6461-76-342 % similar 1-Benzothiophene-2-carbaldehyde3541-37-542 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzo[b]thiophene-3-sulfonyl chloride18494-87-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook