chempirical

4-N-Propylbenzenesulfonyl chloride

C9H11ClO2SCAS 146949-07-7218.69 g/mol

Open in Covalent MOL file
SOOCl

Properties

Molecular formula
C9H11ClO2S
Molar mass
218.69 g/mol
Exact mass
218.0168 Da
logP
2.57Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)

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

Precautionary statements

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

Identifiers

CAS number
146949-07-7
SMILES
CCCC1=CC=C(C=C1)S(=O)(=O)Cl
InChIKey
LEFGAGRZHLNPLS-UHFFFAOYSA-N
InChI
InChI=1S/C9H11ClO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3

Weigh it out

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

Names and synonyms

1 names
  • 4-N-Propylbenzenesulphonyl chloride

Work with 4-N-Propylbenzenesulfonyl 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 chloride54997-92-179 % similar 4-t-Amylbenzenesulphonyl chloride73948-18-277 % similar 4-Ethylbenzene-1-sulfonyl chloride16712-69-969 % similar 4-Butoxybenzenesulfonyl chloride1138-56-356 % similar (1,1'-Biphenyl)-4,4'-disulfonyl dichloride3406-84-654 % similar 4-Toluenesulfonyl chloride98-59-953 % similar 4-Ethoxy-benzenesulfonyl chloride1132-17-853 % similar 4-Methanesulfonylbenzene-1-sulfonyl chloride82964-91-852 % similar

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

Same formula

1-[(2-Chloroethyl)sulfonyl]-4-methylbenzene22381-53-9 4-Isopropylbenzenesulfonyl chloride54997-90-9 Mesitylenesulfonyl chloride773-64-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook