sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate

C15H16F17N2NaO5S2 — CID 23704677

About sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate

sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate (PubChem CID 23704677) has the molecular formula C15H16F17N2NaO5S2 and a molecular weight of 714.39 g/mol. Its IUPAC name is sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate
• PubChem CID: 23704677
• Molecular Formula: C15H16F17N2NaO5S2
• Molecular Weight: 714.39 g/mol
• Exact Mass: 714.01
• IUPAC Name: sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate
• SMILES: CN(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C15H17F17N2O5S2.Na/c1-34(6-3-7-40(35,36)37)5-2-4-33-41(38,39)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30;/h33H,2-7H2,1H3,(H,35,36,37);/q;+1/p-1
• InChIKey: ZSPDCPUQRAQJLX-UHFFFAOYSA-M
• XLogP: 1.13
• TPSA: 106.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.39
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate?

The IUPAC name of sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate (CID 23704677) is sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate.

What is the SMILES notation for sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate?

The canonical SMILES for sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate is CN(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate?

The InChIKey is ZSPDCPUQRAQJLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17F17N2O5S2.Na/c1-34(6-3-7-40(35,36)37)5-2-4-33-41(38,39)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30;/h33H,2-7H2,1H3,(H,35,36,37);/q;+1/p-1.

What are the key properties of sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate?

sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate has a molecular weight of 714.39 g/mol, XLogP of 1.13, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-methylamino]propane-1-sulfonate is sourced from PubChem (CID 23704677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).