chempirical

Saclofen

C9H12ClNO3SCAS 125464-42-8249.71 g/mol

Open in Covalent MOL file
H2NSOOOHCl
Aryl halidePrimary amineSulfonic acid

Properties

Molecular formula
C9H12ClNO3S
Molar mass
249.71 g/mol
Exact mass
249.0226 Da
Melting point
310–315 °C (decomposes)
logP
1.27Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4

Identifiers

CAS number
125464-42-8
SMILES
NCC(CS(=O)(=O)O)c1ccc(Cl)cc1
InChIKey
JYLNVJYYQQXNEK-UHFFFAOYSA-N
InChI
InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)

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Names and synonyms

3 names
  • Benzeneethanesulfonic acid, β-(aminomethyl)-4-chloro-
  • β-(Aminomethyl)-4-chlorobenzeneethanesulfonic acid
  • 3-Amino-2-(4-chlorophenyl)propane-1-sulfonic acid

Work with Saclofen

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

(-)-Baclofen69308-37-852 % similar 3-(4-Chlorophenyl)pentanedioic acid35271-74-040 % similar trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid49708-81-839 % similar 4-(4-Chlorophenyl)cyclohexanecarboxylic acid95233-37-739 % similar 2-(4-Chlorophenyl)-1,3-dioxolane2403-54-536 % similar 4-Chlorobenzenesulfonic acid98-66-836 % similar 4,4′-Dichlorobenzhydrol90-97-135 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-335 % similar

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

Elsewhere

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