bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate

C16H5F30O4P — CID 165364264

About bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate

bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate (PubChem CID 165364264) has the molecular formula C16H5F30O4P and a molecular weight of 862.13 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate.

Molecular Properties

• Compound Name: bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate
• PubChem CID: 165364264
• Molecular Formula: C16H5F30O4P
• Molecular Weight: 862.13 g/mol
• Exact Mass: 861.94
• IUPAC Name: bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate
• SMILES: O=P(O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H5F30O4P/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-49-51(47,48)50-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46/h1-2H2,(H,47,48)
• InChIKey: PLYRKWPHSPCLLP-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.13
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate?

The IUPAC name of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate (CID 165364264) is bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate.

What is the SMILES notation for bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate?

The canonical SMILES for bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate is O=P(O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(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 bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate?

The InChIKey is PLYRKWPHSPCLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F30O4P/c17-3(18,5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43)1-49-51(47,48)50-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(44,45)46/h1-2H2,(H,47,48).

What are the key properties of bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate?

bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate has a molecular weight of 862.13 g/mol, XLogP of 9.87, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate is sourced from PubChem (CID 165364264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).