bis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate

C16H9F26O4P — CID 102440291

IUPACbis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate
SMILES[2H]C([2H])(OP(=O)(O)OC([2H])([2H])C([2H])([2H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C([2H])([2H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)/i1D2,2D2,3D2,4D2
InChIKeyZDYYWMSLMLTXDM-SVYQBANQSA-N
MW798.21 g/mol
LogP9.38
Rot. Bonds16

About bis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate

bis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate (PubChem CID 102440291) has the molecular formula C16H9F26O4P and a molecular weight of 798.21 g/mol. Its IUPAC name is bis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate
PubChem CID102440291
Molecular FormulaC16H9F26O4P
Molecular Weight798.21 g/mol
Exact Mass798.03
IUPAC Namebis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate
SMILES[2H]C([2H])(OP(=O)(O)OC([2H])([2H])C([2H])([2H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C([2H])([2H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)/i1D2,2D2,3D2,4D2
InChIKeyZDYYWMSLMLTXDM-SVYQBANQSA-N
XLogP9.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.21
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate
CID 165364264
azane;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecyl) hydrogen phosphate
CID 170846542
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methyl hydrogen phosphate
CID 177125233
azane;3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl dihydrogen phosphate
CID 170848590
dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate
CID 101337544
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid
CID 11815626
phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 172780459
azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 157334633
2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 10009680
disodium;2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecoxy)ethoxy]ethyl dihydrogen phosphate
CID 165364131
12,12,13,13,14,14,15,15,15-nonafluoropentadecyl dihydrogen phosphate
CID 130302087
dilithium;hydrogen phosphate;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
CID 175326107

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate?
The IUPAC name of bis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate (CID 102440291) is bis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate.
What is the SMILES notation for bis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate?
The canonical SMILES for bis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate is [2H]C([2H])(OP(=O)(O)OC([2H])([2H])C([2H])([2H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C([2H])([2H])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(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate?
The InChIKey is ZDYYWMSLMLTXDM-SVYQBANQSA-N. The full InChI is InChI=1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)/i1D2,2D2,3D2,4D2.
What are the key properties of bis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate?
bis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate has a molecular weight of 798.21 g/mol, XLogP of 9.38, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2-tetradeuterio-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate is sourced from PubChem (CID 102440291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).