sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate

C16H7F17NaO4P — CID 138394917

About sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate

sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate (PubChem CID 138394917) has the molecular formula C16H7F17NaO4P and a molecular weight of 640.16 g/mol. Its IUPAC name is sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate.

Molecular Properties

• Compound Name: sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate
• PubChem CID: 138394917
• Molecular Formula: C16H7F17NaO4P
• Molecular Weight: 640.16 g/mol
• Exact Mass: 639.97
• IUPAC Name: sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate
• SMILES: O=P([O-])(O)Cc1ccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
• InChI: InChI=1S/C16H8F17O4P.Na/c17-8(9(18)37-7-3-1-6(2-4-7)5-38(34,35)36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;/h1-4H,5H2,(H2,34,35,36);/q;+1/p-1
• InChIKey: FEHZEDPXNRZXCE-UHFFFAOYSA-M
• XLogP: 3.60
• TPSA: 69.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.16
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate?

The IUPAC name of sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate (CID 138394917) is sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate.

What is the SMILES notation for sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate?

The canonical SMILES for sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate is O=P([O-])(O)Cc1ccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+].

What is the InChIKey of sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate?

The InChIKey is FEHZEDPXNRZXCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H8F17O4P.Na/c17-8(9(18)37-7-3-1-6(2-4-7)5-38(34,35)36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;/h1-4H,5H2,(H2,34,35,36);/q;+1/p-1.

What are the key properties of sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate?

sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate has a molecular weight of 640.16 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate is sourced from PubChem (CID 138394917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).