Sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate

C₂₀H₁₆F₂₆NNaO₅S — CID 140582947

About Sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate

Sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate (PubChem CID 140582947) has the molecular formula C₂₀H₁₆F₂₆NNaO₅S and a molecular weight of 899.35 g/mol. Its IUPAC name is sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate.

Molecular Properties

• Compound Name: Sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate
• PubChem CID: 140582947
• Molecular Formula: C₂₀H₁₆F₂₆NNaO₅S
• Molecular Weight: 899.35 g/mol
• Exact Mass: 899.02
• IUPAC Name: sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate
• SMILES: O=S(=O)([O-])CCN(CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
• InChI: InChI=1S/C20H17F26NO5S.Na/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-7(48)5-47(1-2-53(50,51)52)6-8(49)4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46;/h7-8,48-49H,1-6H2,(H,50,51,52);/q;+1/p-1
• InChIKey: JCXWYWKBCHANNP-UHFFFAOYSA-M
• XLogP: 3.82
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	899.35
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate?

The IUPAC name of Sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate (CID 140582947) is sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate.

What is the SMILES notation for Sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate?

The canonical SMILES for Sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate is O=S(=O)([O-])CCN(CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CC(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 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate?

The InChIKey is JCXWYWKBCHANNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17F26NO5S.Na/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-7(48)5-47(1-2-53(50,51)52)6-8(49)4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46;/h7-8,48-49H,1-6H2,(H,50,51,52);/q;+1/p-1.

What are the key properties of Sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate?

Sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate has a molecular weight of 899.35 g/mol, XLogP of 3.82, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium 2-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]ethanesulfonate is sourced from PubChem (CID 140582947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140582947 — identifiers, structure, computed properties (public domain)

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