compound 35 [PMID: 19191557]   Click here for help

GtoPdb Ligand ID: 3122

Compound class: Synthetic organic
Comment: ChEMBL represents this compound without the charges.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 147.81
Molecular weight 419.02
XLogP 1.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)Oc1ccc(c(c1)CCCC(S(=O)(=O)[O-])P(=O)([O-])[O-])F
Isomeric SMILES Fc1ccc(cc1)Oc1ccc(c(c1)CCCC(S(=O)(=O)[O-])P(=O)([O-])[O-])F
InChI InChI=1S/C16H17F2O7PS/c17-12-4-6-13(7-5-12)25-14-8-9-15(18)11(10-14)2-1-3-16(26(19,20)21)27(22,23)24/h4-10,16H,1-3H2,(H2,19,20,21)(H,22,23,24)/p-3
InChI Key GNVJUODFQNFGPT-UHFFFAOYSA-K
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
Database Links Click here for help
ChEMBL Ligand CHEMBL1208063
GtoPdb PubChem SID 135649785
PubChem CID 56947048
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