sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate

C20H11F26NaO8S — CID 101434204

About sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate

sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate (PubChem CID 101434204) has the molecular formula C20H11F26NaO8S and a molecular weight of 928.30 g/mol. Its IUPAC name is sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate.

Molecular Properties

• Compound Name: sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate
• PubChem CID: 101434204
• Molecular Formula: C20H11F26NaO8S
• Molecular Weight: 928.30 g/mol
• Exact Mass: 927.97
• IUPAC Name: sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate
• SMILES: O=C(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O[O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
• InChI: InChI=1S/C20H12F26O8S.Na/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)1-3-52-7(47)5-6(55(50,51)54-49)8(48)53-4-2-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46;/h6,49H,1-5H2;/q;+1/p-1
• InChIKey: GKAPBIVYKKPIHA-UHFFFAOYSA-M
• XLogP: 3.71
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	928.30
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate?

The IUPAC name of sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate (CID 101434204) is sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate.

What is the SMILES notation for sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate?

The canonical SMILES for sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate is O=C(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O[O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].

What is the InChIKey of sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate?

The InChIKey is GKAPBIVYKKPIHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H12F26O8S.Na/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)1-3-52-7(47)5-6(55(50,51)54-49)8(48)53-4-2-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46;/h6,49H,1-5H2;/q;+1/p-1.

What are the key properties of sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate?

sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate has a molecular weight of 928.30 g/mol, XLogP of 3.71, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate is sourced from PubChem (CID 101434204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).