2BQ

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Summary

Name:2-hydroxysaclofen
Synonyms:(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
Formula:C9 H12 Cl N O4 S
Formal charge:0
Molecular weight:265.714 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
OpenEye OEToolkits1.7.6(2S)-3-azanyl-2-(4-chlorophenyl)-2-oxidanyl-propane-1-sulfonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1)C(O)(CN)CS(=O)(=O)O
InChIInChI1.03InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)/t9-/m0/s1
InChIKeyInChI1.03WBSMZVIMANOCNX-VIFPVBQESA-N
SMILES_CANONICALCACTVS3.385NC[C@](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1
SMILESCACTVS3.385NC[C](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ccc1[C@](CN)(CS(=O)(=O)O)O)Cl
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1C(CN)(CS(=O)(=O)O)O)Cl
167327
PDB entries from 2020-08-05