sodium (4-sulfonatophenyl)mercuryylium chloride

• ChemBase ID: 164368
• Molecular Formular: C6H4ClHgNaO3S
• Molecular Mass: 415.19193
• Monoisotopic Mass: 415.91737995
• SMILES: c1cc(ccc1[Hg+])S(=O)(=O)[O-].[Na+].[Cl-]
• Canonical SMILES: [Hg+]c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Cl-]
• InChI: InChI=1S/C6H5O3S.ClH.Hg.Na/c7-10(8,9)6-4-2-1-3-5-6;;;/h2-5H,(H,7,8,9);1H;;/q;;2*+1/p-2
• InChIKey: BPDSRKSETVILKT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4-sulfonatophenyl)mercuryylium chloride
• IUPAC Traditional name: sodium (4-sulfonatophenyl)mercuryylium chloride
• Synonyms: p-Chloromercuriphenylsulfonic Acid Sodium Salt; Sodium p-Chloromercuriphenylsulfonate; PCMBS; PCMPS; 4-(Chloromercuri)benzenesulfonic Acid Sodium Salt

Database IDs

• CAS Number: 14110-97-5
• PubChem SID: 162258503
• PubChem CID: 71314754

CALCULATED PROPERTIES

• Acid pKa: -2.8253136
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5597997
• LogD (pH = 7.4): -2.5598
• Log P: -0.296
• Molar Refractivity: 34.9751 cm^3
• Polarizability: 22.00935 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Powder
• Melting Point: >300°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - C367750

A useful sulfhydryl reagent that reacts with Histidine 225C, a residue of the NhaA-Na/H Antiporter of Escherichia Coli. More soluble than p-chloromercuribenzoic acid.

REFERENCES

• Duckworth, W., et al.: J. Biol. Chem., 265, 2984 (1990)
• D'Costa, M., et al.: Clin. Biochem., 26, 51 (1990)
• Wroblewski, V., et al.: Diabetes, 41, 539 (1990)