2-hydroxy-saclofen   Click here for help

GtoPdb Ligand ID: 1068

Synonyms:  2-hydroxy-s-(-)-saclofen | 2-hydroxysaclofen | 2-OH-saclofen
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 109
Molecular weight 265.02
XLogP -0.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCC(c1ccc(cc1)Cl)(CS(=O)(=O)O)O
Isomeric SMILES NCC(c1ccc(cc1)Cl)(CS(=O)(=O)O)O
InChI InChI=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)
InChI Key WBSMZVIMANOCNX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
Synonyms Click here for help
2-hydroxy-s-(-)-saclofen | 2-hydroxysaclofen | 2-OH-saclofen
Database Links Click here for help
CAS Registry No. 117354-64-0 (source: Scifinder)
ChEMBL Ligand CHEMBL1256573
GtoPdb PubChem SID 135649709
PubChem CID 1564
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Tocris
2-Hydroxysaclofen
Cat. No. 0245