tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate

C15H9F24O4P — CID 2778037

IUPACtris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate
SMILESO=P(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H9F24O4P/c16-4(17)10(28,29)13(34,35)7(22,23)1-41-44(40,42-2-8(24,25)14(36,37)11(30,31)5(18)19)43-3-9(26,27)15(38,39)12(32,33)6(20)21/h4-6H,1-3H2
InChIKeyBSOLVVCARHZLMT-UHFFFAOYSA-N
MW740.16 g/mol
LogP8.66
Rot. Bonds18

About tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate

tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate (PubChem CID 2778037) has the molecular formula C15H9F24O4P and a molecular weight of 740.16 g/mol. Its IUPAC name is tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate.

Molecular Properties

Compound Nametris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate
PubChem CID2778037
Molecular FormulaC15H9F24O4P
Molecular Weight740.16 g/mol
Exact Mass739.99
IUPAC Nametris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate
SMILESO=P(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H9F24O4P/c16-4(17)10(28,29)13(34,35)7(22,23)1-41-44(40,42-2-8(24,25)14(36,37)11(30,31)5(18)19)43-3-9(26,27)15(38,39)12(32,33)6(20)21/h4-6H,1-3H2
InChIKeyBSOLVVCARHZLMT-UHFFFAOYSA-N
XLogP8.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.16
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate?
The IUPAC name of tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate (CID 2778037) is tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate.
What is the SMILES notation for tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate?
The canonical SMILES for tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate is O=P(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate?
The InChIKey is BSOLVVCARHZLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F24O4P/c16-4(17)10(28,29)13(34,35)7(22,23)1-41-44(40,42-2-8(24,25)14(36,37)11(30,31)5(18)19)43-3-9(26,27)15(38,39)12(32,33)6(20)21/h4-6H,1-3H2.
What are the key properties of tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate?
tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate has a molecular weight of 740.16 g/mol, XLogP of 8.66, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate is sourced from PubChem (CID 2778037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).