4-N-Butylbenzenesulfonyl chloride

C₁₀H₁₃ClO₂SCAS 54997-92-1232.72 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₃ClO₂S
Molar mass: 232.72 g/mol
Exact mass: 232.0325 Da
logP: 2.96Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

54997-92-1

SMILES

CCCCC1=CC=C(C=C1)S(=O)(=O)Cl

InChIKey

OVFZELSNOHIDEF-UHFFFAOYSA-N

InChI

InChI=1S/C10H13ClO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3

Weigh it out

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

Names and synonyms

1 names

4-Butylbenzene-1-sulfonyl chloride

Work with 4-N-Butylbenzenesulfonyl 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-t-Amylbenzenesulphonyl chloride73948-18-290 % similar 4-N-Propylbenzenesulfonyl chloride146949-07-779 % similar 4-Ethylbenzene-1-sulfonyl chloride16712-69-965 % similar 4-Butoxybenzenesulfonyl chloride1138-56-361 % similar 4-N-Butylbenzenesulfonamide1135-00-859 % similar 4-Ethoxy-benzenesulfonyl chloride1132-17-850 % similar 1-Butyl-4-chlorobenzene15499-27-150 % similar (1,1'-Biphenyl)-4,4'-disulfonyl dichloride3406-84-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-tert-Butylbenzenesulfonyl chloride15084-51-2 2,3,5,6-Tetramethylbenzenesulfonyl chloride60706-63-0

Elsewhere

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