4-Isopropylbenzenesulfonyl chloride

C₉H₁₁ClO₂SCAS 54997-90-9218.69 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₁ClO₂S
Molar mass: 218.69 g/mol
Exact mass: 218.0168 Da
logP: 2.74Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 47 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

54997-90-9

SMILES

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

InChIKey

CETRNHJIXGITKR-UHFFFAOYSA-N

InChI

InChI=1S/C9H11ClO2S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3

Weigh it out

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

Names and synonyms

1 names

4-(Propan-2-yl)benzene-1-sulfonyl chloride

Work with 4-Isopropylbenzenesulfonyl 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 dichloride3406-84-656 % similar 4-Toluenesulfonyl chloride98-59-955 % similar 4-Methanesulfonylbenzene-1-sulfonyl chloride82964-91-853 % similar 4-Chlorobenzenesulfonyl chloride98-60-252 % similar 2,4,6-Tris(1-methylethyl)benzenesulfonyl chloride6553-96-452 % similar 1,4-Diisopropylbenzene100-18-550 % similar 4,4′-Oxybis[benzenesulfonyl chloride]121-63-150 % similar 4-tert-Butylbenzenesulfonyl chloride15084-51-250 % similar

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

Same formula

4-N-Propylbenzenesulfonyl chloride146949-07-7 1-[(2-Chloroethyl)sulfonyl]-4-methylbenzene22381-53-9 Mesitylenesulfonyl chloride773-64-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook