1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium

C15H13F17NO4PrS- — CID 59086932

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium (PubChem CID 59086932) has the molecular formula C15H13F17NO4PrS- and a molecular weight of 767.21 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium
• PubChem CID: 59086932
• Molecular Formula: C15H13F17NO4PrS-
• Molecular Weight: 767.21 g/mol
• Exact Mass: 766.94
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium
• SMILES: CCC(C)C(=O)OCC[N-]S(=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.[Pr]
• InChI: InChI=1S/C15H13F17NO4S.Pr/c1-3-6(2)7(34)37-5-4-33-38(35,36)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;/h6H,3-5H2,1-2H3;/q-1
• InChIKey: KKYOFIKHSKZJJX-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 74.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.21
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium (CID 59086932) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium is CCC(C)C(=O)OCC[N-]S(=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.[Pr].

What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium?

The InChIKey is KKYOFIKHSKZJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F17NO4S.Pr/c1-3-6(2)7(34)37-5-4-33-38(35,36)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;/h6H,3-5H2,1-2H3;/q-1;.

What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium?

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium has a molecular weight of 767.21 g/mol, XLogP of 6.25, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[2-(2-methylbutanoyloxy)ethyl]azanide;praseodymium is sourced from PubChem (CID 59086932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).