sodium chloro(4-sulfonatophenyl)mercury

• ChemBase ID: 91218
• Molecular Formular: C6H4ClHgNaO3S
• Molecular Mass: 415.19193
• Monoisotopic Mass: 415.91737995
• SMILES: [Hg](c1ccc(cc1)S(=O)(=O)[O-])Cl.[Na+]
• Canonical SMILES: Cl[Hg]c1ccc(cc1)S(=O)(=O)[O-].[Na+]
• 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 chloro(4-sulfonatophenyl)mercury
• IUPAC Traditional name: sodium chloro(4-sulfonatophenyl)mercury
• Synonyms: Sodium 4-(chloromercuri)benzenesulphonate

Database IDs

• CAS Number: 14110-97-5
• MDL Number: MFCD00009799
• PubChem SID: 162077922
• PubChem CID: 3653477

CALCULATED PROPERTIES

• Acid pKa: -2.639558
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9252994
• LogD (pH = 7.4): -1.9253
• Log P: 0.3385
• Molar Refractivity: 41.1114 cm^3
• Polarizability: 24.332457 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >290°C

Safety Information

• Storage Warning: Toxic/Teratogenic/Light Sensitive/Store at -20oC

DETAILS

Apollo Scientific Ltd - OR6775T

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