4-t-Amylbenzenesulphonyl chloride

C₁₁H₁₅ClO₂SCAS 73948-18-2246.75 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₅ClO₂S
Molar mass: 246.75 g/mol
Exact mass: 246.0481 Da
logP: 3.35Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Hazards

Danger

H314 Causes severe skin burns and eye damage80% of notifiers
H317 May cause an allergic skin reaction20% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

73948-18-2

SMILES

CCCCCC1=CC=C(C=C1)S(=O)(=O)Cl

InChIKey

XDWXZRVWJHEWMT-UHFFFAOYSA-N

InChI

InChI=1S/C11H15ClO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3

Weigh it out

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

Names and synonyms

1 names

4-(N-Pentyl)benzenesulfonyl chloride

Work with 4-t-Amylbenzenesulphonyl 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-Butylbenzenesulfonyl chloride54997-92-190 % similar 4-N-Propylbenzenesulfonyl chloride146949-07-777 % similar 4-Ethylbenzene-1-sulfonyl chloride16712-69-963 % similar 4-Butoxybenzenesulfonyl chloride1138-56-359 % similar 4-N-Butylbenzenesulfonamide1135-00-853 % similar 4-Ethoxy-benzenesulfonyl chloride1132-17-849 % similar 4-tert-Butylbenzenesulfonyl chloride15084-51-249 % similar 4-Toluenesulfonyl chloride98-59-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Pentamethylbenzenesulfonyl chloride52499-94-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook