Synonyms: p-Chloromercuribenzenesulfonate | para-Chloromercuriphenylsulfonate | pCMPS
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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1
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Rotatable bonds
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2
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Topological polar surface area
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62.75
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Molecular weight
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393.94
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XLogP
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1.09
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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Cl[Hg]c1ccc(cc1)S(=O)(=O)O
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Isomeric SMILES
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Cl[Hg]c1ccc(cc1)S(=O)(=O)O
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InChI
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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
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InChI Key
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XXEBDPRHFAWOND-UHFFFAOYSA-M
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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