zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)

C12F26O4S2Zn — CID 135315333

About zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)

zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate) (PubChem CID 135315333) has the molecular formula C12F26O4S2Zn and a molecular weight of 831.60 g/mol. Its IUPAC name is zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate).

Molecular Properties

• Compound Name: zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)
• PubChem CID: 135315333
• Molecular Formula: C12F26O4S2Zn
• Molecular Weight: 831.60 g/mol
• Exact Mass: 829.81
• IUPAC Name: zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)
• SMILES: O=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Zn+2]
• InChI: InChI=1S/2C6HF13O2S.Zn/c2*7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)22(20)21;/h2*(H,20,21);/q;;+2/p-2
• InChIKey: FERFSNBXEOUUGP-UHFFFAOYSA-L
• XLogP: 7.12
• TPSA: 80.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.60
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)?

The IUPAC name of zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate) (CID 135315333) is zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate).

What is the SMILES notation for zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)?

The canonical SMILES for zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate) is O=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Zn+2].

What is the InChIKey of zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)?

The InChIKey is FERFSNBXEOUUGP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6HF13O2S.Zn/c2*7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)22(20)21;/h2*(H,20,21);/q;;+2/p-2.

What are the key properties of zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)?

zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate) has a molecular weight of 831.60 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate) is sourced from PubChem (CID 135315333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).