Sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate

C₂₁H₁₈F₂₆NNaO₅S — CID 140582948

About Sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate

Sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate (PubChem CID 140582948) has the molecular formula C₂₁H₁₈F₂₆NNaO₅S and a molecular weight of 913.38 g/mol. Its IUPAC name is sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate.

Molecular Properties

• Compound Name: Sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate
• PubChem CID: 140582948
• Molecular Formula: C₂₁H₁₈F₂₆NNaO₅S
• Molecular Weight: 913.38 g/mol
• Exact Mass: 913.04
• IUPAC Name: sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCN(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/C21H19F26NO5S.Na/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)4-8(49)6-48(2-1-3-54(51,52)53)7-9(50)5-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47;/h8-9,49-50H,1-7H2,(H,51,52,53);/q;+1/p-1
• InChIKey: QYPKWAYDPZYRCX-UHFFFAOYSA-M
• XLogP: 4.21
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	913.38
LogP ≤ 5	4.21
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 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate?

The IUPAC name of Sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate (CID 140582948) is sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate.

What is the SMILES notation for Sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate?

The canonical SMILES for Sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate is O=S(=O)([O-])CCCN(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 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate?

The InChIKey is QYPKWAYDPZYRCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19F26NO5S.Na/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)4-8(49)6-48(2-1-3-54(51,52)53)7-9(50)5-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47;/h8-9,49-50H,1-7H2,(H,51,52,53);/q;+1/p-1.

What are the key properties of Sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate?

Sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate has a molecular weight of 913.38 g/mol, XLogP of 4.21, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]propane-1-sulfonate is sourced from PubChem (CID 140582948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140582948 — identifiers, structure, computed properties (public domain)

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