bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate

C13H8F21O4P — CID 87338288

IUPACbis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate
SMILESO=P(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F21O4P/c14-4(15)6(18,19)1-36-39(35,37-2-7(20,21)5(16)17)38-3-8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h4-5H,1-3H2
InChIKeyAIQWVTSXKJWFMB-UHFFFAOYSA-N
MW658.13 g/mol
LogP7.68
Rot. Bonds15

About bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate

bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate (PubChem CID 87338288) has the molecular formula C13H8F21O4P and a molecular weight of 658.13 g/mol. Its IUPAC name is bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate.

Molecular Properties

Compound Namebis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate
PubChem CID87338288
Molecular FormulaC13H8F21O4P
Molecular Weight658.13 g/mol
Exact Mass657.98
IUPAC Namebis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate
SMILESO=P(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F21O4P/c14-4(15)6(18,19)1-36-39(35,37-2-7(20,21)5(16)17)38-3-8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h4-5H,1-3H2
InChIKeyAIQWVTSXKJWFMB-UHFFFAOYSA-N
XLogP7.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.13
LogP ≤ 57.68
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

2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate
CID 87338363
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate
CID 165364264
bromo bis(2,2,3,3-tetrafluoropropyl) phosphate
CID 130422635
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate
CID 98454961
octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate
CID 87338296
azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate)
CID 165364093
2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate
CID 140877788
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
CID 99769595
4-[bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)phosphoryl]morpholine
CID 10653818
CID 158938378
CID 158938378
tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate
CID 139789253
2,2,3,3-tetrafluoropropyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23505222

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate?
The IUPAC name of bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate (CID 87338288) is bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate.
What is the SMILES notation for bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate?
The canonical SMILES for bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate is O=P(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)OCC(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-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate?
The InChIKey is AIQWVTSXKJWFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F21O4P/c14-4(15)6(18,19)1-36-39(35,37-2-7(20,21)5(16)17)38-3-8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h4-5H,1-3H2.
What are the key properties of bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate?
bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate has a molecular weight of 658.13 g/mol, XLogP of 7.68, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate is sourced from PubChem (CID 87338288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).