2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate

C9H8F13O4P — CID 87338363

IUPAC2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate
SMILESO=P(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F13O4P/c10-4(11)6(14,15)1-24-27(23,25-2-7(16,17)5(12)13)26-3-8(18,19)9(20,21)22/h4-5H,1-3H2
InChIKeyAGPWVADYLZQLHB-UHFFFAOYSA-N
MW458.11 g/mol
LogP5.14
Rot. Bonds11

About 2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate

2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate (PubChem CID 87338363) has the molecular formula C9H8F13O4P and a molecular weight of 458.11 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate
PubChem CID87338363
Molecular FormulaC9H8F13O4P
Molecular Weight458.11 g/mol
Exact Mass458.00
IUPAC Name2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate
SMILESO=P(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F13O4P/c10-4(11)6(14,15)1-24-27(23,25-2-7(16,17)5(12)13)26-3-8(18,19)9(20,21)22/h4-5H,1-3H2
InChIKeyAGPWVADYLZQLHB-UHFFFAOYSA-N
XLogP5.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.11
LogP ≤ 55.14
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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Related Compounds

bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate
CID 87338288
bromo bis(2,2,3,3-tetrafluoropropyl) phosphate
CID 130422635
bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate
CID 86232148
octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate
CID 87338296
(4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate
CID 118073228
oxido-sulfanylidene-bis(2,2,3,3-tetrafluoropropoxy)-λ5-phosphane
CID 3769735
5-O-(2,2,3,3,3-pentafluoropropyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91727103
3-(2,2-difluoroethoxy)-1,1,1,2,2-pentafluoropropane
CID 174988220
ethyl-hydroxy-sulfanylidene-(2,2,3,3-tetrafluoropropoxy)-λ5-phosphane
CID 88680594
3-(2-diethoxyphosphorylethoxy)-1,1,2,2-tetrafluoropropane
CID 88949671
1,1,2,2-tetrafluoro-3-hydroperoxypropane
CID 162542165
bis(fluoromethyl) 2,2,2-trifluoroethyl phosphate
CID 170100771

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate (CID 87338363) is 2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate is O=P(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate?
The InChIKey is AGPWVADYLZQLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F13O4P/c10-4(11)6(14,15)1-24-27(23,25-2-7(16,17)5(12)13)26-3-8(18,19)9(20,21)22/h4-5H,1-3H2.
What are the key properties of 2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate?
2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate has a molecular weight of 458.11 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate is sourced from PubChem (CID 87338363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).