compound 21 [PMID: 19191557]   

GtoPdb Ligand ID: 3119

Compound class: Synthetic organic
Comment: ChEMBL represents this compound without the charges.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 147.81
Molecular weight 401.03
XLogP 1.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Fc1ccccc1Oc1cccc(c1)CCCC(S(=O)(=O)[O-])P(=O)([O-])[O-]
Isomeric SMILES Fc1ccccc1Oc1cccc(c1)CCCC(S(=O)(=O)[O-])P(=O)([O-])[O-]
InChI InChI=1S/C16H18FO7PS/c17-14-8-1-2-9-15(14)24-13-7-3-5-12(11-13)6-4-10-16(25(18,19)20)26(21,22)23/h1-3,5,7-9,11,16H,4,6,10H2,(H2,18,19,20)(H,21,22,23)/p-3
InChI Key OHYIVSIWKOMZPF-UHFFFAOYSA-K
Classification
Compound class Synthetic organic
IUPAC Name
4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
Database Links
ChEMBL Ligand CHEMBL1208261
GtoPdb PubChem SID 135649789
PubChem CID 56947054
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