mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)

C12F26HgO6S2 — CID 22604479

About mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)

mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) (PubChem CID 22604479) has the molecular formula C12F26HgO6S2 and a molecular weight of 998.80 g/mol. Its IUPAC name is mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate).

Molecular Properties

• Compound Name: mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
• PubChem CID: 22604479
• Molecular Formula: C12F26HgO6S2
• Molecular Weight: 998.80 g/mol
• Exact Mass: 999.84
• IUPAC Name: mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
• SMILES: O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Hg+2]
• InChI: InChI=1S/2C6HF13O3S.Hg/c2*7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h2*(H,20,21,22);/q;;+2/p-2
• InChIKey: ZPHWFLLBUJVUDG-UHFFFAOYSA-L
• XLogP: 6.45
• TPSA: 114.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.80
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?

The IUPAC name of mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) (CID 22604479) is mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate).

What is the SMILES notation for mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?

The canonical SMILES for mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Hg+2].

What is the InChIKey of mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?

The InChIKey is ZPHWFLLBUJVUDG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6HF13O3S.Hg/c2*7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h2*(H,20,21,22);/q;;+2/p-2.

What are the key properties of mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)?

mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) has a molecular weight of 998.80 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate) is sourced from PubChem (CID 22604479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).