pCMBS   

GtoPdb Ligand ID: 1773

Synonyms: p-Chloromercuribenzenesulfonate | para-Chloromercuriphenylsulfonate | pCMPS
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 62.75
Molecular weight 393.94
XLogP 1.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cl[Hg]c1ccc(cc1)S(=O)(=O)O
Isomeric SMILES Cl[Hg]c1ccc(cc1)S(=O)(=O)O
InChI InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-1
InChI Key XXEBDPRHFAWOND-UHFFFAOYSA-M
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Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel