4-Ethylbenzene-1-sulfonyl chloride

C₈H₉ClO₂SCAS 16712-69-9204.67 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₉ClO₂S
Molar mass: 204.67 g/mol
Exact mass: 204.0012 Da
logP: 2.18Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H290 May be corrosive to metals14.3% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction14.3% of notifiers
H318 Causes serious eye damage14.3% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P390, P405, P406, P501

Identifiers

CAS number

16712-69-9

SMILES

CCC1=CC=C(C=C1)S(=O)(=O)Cl

InChIKey

LACFLXDRFOQEFZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H9ClO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3

Weigh it out

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

Work with 4-Ethylbenzene-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

4-N-Propylbenzenesulfonyl chloride146949-07-769 % similar 4-N-Butylbenzenesulfonyl chloride54997-92-165 % similar 4-t-Amylbenzenesulphonyl chloride73948-18-263 % similar [1,1′-Biphenyl]-4,4′-disulfonyl dichloride3406-84-656 % similar 4-Toluenesulfonyl chloride98-59-955 % similar 4-Ethylbenzenesulfonamide138-38-555 % similar 4-Ethylbenzenesulfonic acid98-69-155 % similar 4-Ethoxy-benzenesulfonyl chloride1132-17-855 % similar

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

Same formula

2,5-Dimethylbenzenesulfonyl chloride19040-62-1 3,5-Dimethylbenzenesulfonyl chloride2905-27-3 3,4-Dimethylbenzenesulfonyl chloride2905-30-8 P-(Methylsulfonyl)benzyl chloride40517-43-9 4-Methylbenzylsulfonyl chloride51419-59-1 2,4-Dimethylbenzenesulfonyl chloride609-60-9 [(2-Chloroethyl)sulfonyl]benzene938-09-0

Elsewhere

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