[1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate

C16H9F26O4P — CID 152762188

About [1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate

[1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate (PubChem CID 152762188) has the molecular formula C16H9F26O4P and a molecular weight of 790.17 g/mol. Its IUPAC name is [1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate
• PubChem CID: 152762188
• Molecular Formula: C16H9F26O4P
• Molecular Weight: 790.17 g/mol
• Exact Mass: 789.98
• IUPAC Name: [1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate
• SMILES: O=P(O)(O)OC(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)CCCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H9F26O4P/c17-4(2-1-3-5(18,19)20)6(21,22)8(24,25)9(26,27)7(23,16(41,42)46-47(43,44)45)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)40/h4H,1-3H2,(H2,43,44,45)
• InChIKey: DHCGNXDXGPMUER-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.17
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate?

The IUPAC name of [1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate (CID 152762188) is [1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate.

What is the SMILES notation for [1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate?

The canonical SMILES for [1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate is O=P(O)(O)OC(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)CCCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate?

The InChIKey is DHCGNXDXGPMUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F26O4P/c17-4(2-1-3-5(18,19)20)6(21,22)8(24,25)9(26,27)7(23,16(41,42)46-47(43,44)45)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)40/h4H,1-3H2,(H2,43,44,45).

What are the key properties of [1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate?

[1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate has a molecular weight of 790.17 g/mol, XLogP of 9.11, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate is sourced from PubChem (CID 152762188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).