(4-sulfophenyl)mercury

• ChemBase ID: 2692
• Molecular Formular: C6H5HgO3S
• Molecular Mass: 357.7571
• Monoisotopic Mass: 358.96658302
• SMILES: OS(=O)(=O)c1ccc([Hg])cc1
• Canonical SMILES: [Hg]c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9)
• InChIKey: KQAOIKIZSJJTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-sulfophenyl)mercury
• IUPAC Traditional name: p-mercuribenzenesulfonic acid
• Synonyms: Para-Mercury-Benzenesulfonic Acid

Database IDs

• PubChem SID: 160966141; 46507852
• PubChem CID: 65258

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.4758604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5597992
• LogD (pH = 7.4): -2.5598
• Log P: -0.296
• Molar Refractivity: 36.0968 cm^3
• Polarizability: 22.145048 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.11
• LOG S: -1.57
• Solubility (Water): 9.70e+00 g/l

DETAILS

DrugBank - DB02983

Drug information: experimental