sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate

C18H24F9NaO7S — CID 20783125

About sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate

sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate (PubChem CID 20783125) has the molecular formula C18H24F9NaO7S and a molecular weight of 578.42 g/mol. Its IUPAC name is sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate.

Molecular Properties

• Compound Name: sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate
• PubChem CID: 20783125
• Molecular Formula: C18H24F9NaO7S
• Molecular Weight: 578.42 g/mol
• Exact Mass: 578.10
• IUPAC Name: sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate
• SMILES: CCCCCCCCOC(=O)CC(SOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
• InChI: InChI=1S/C18H25F9O7S.Na/c1-2-3-4-5-6-7-9-31-13(28)11-12(35-34-33-30)14(29)32-10-8-15(19,20)16(21,22)17(23,24)18(25,26)27;/h12,30H,2-11H2,1H3;/q;+1/p-1
• InChIKey: UEMXLAWSISRKME-UHFFFAOYSA-M
• XLogP: 1.93
• TPSA: 94.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.42
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate?

The IUPAC name of sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate (CID 20783125) is sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate.

What is the SMILES notation for sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate?

The canonical SMILES for sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate is CCCCCCCCOC(=O)CC(SOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].

What is the InChIKey of sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate?

The InChIKey is UEMXLAWSISRKME-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25F9O7S.Na/c1-2-3-4-5-6-7-9-31-13(28)11-12(35-34-33-30)14(29)32-10-8-15(19,20)16(21,22)17(23,24)18(25,26)27;/h12,30H,2-11H2,1H3;/q;+1/p-1.

What are the key properties of sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate?

sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate has a molecular weight of 578.42 g/mol, XLogP of 1.93, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate is sourced from PubChem (CID 20783125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).