phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid

C8H9F13O7P2 — CID 172780459

IUPACphosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
SMILESO=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=P(O)(O)O
InChIInChI=1S/C8H6F13O3P.H3O4P/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-5(2,3)4/h1-2H2,(H2,22,23,24);(H3,1,2,3,4)
InChIKeyOELHVFZXCNIDRY-UHFFFAOYSA-N
MW526.08 g/mol
LogP3.36
Rot. Bonds7

About phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid

phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid (PubChem CID 172780459) has the molecular formula C8H9F13O7P2 and a molecular weight of 526.08 g/mol. Its IUPAC name is phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid.

Molecular Properties

Compound Namephosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
PubChem CID172780459
Molecular FormulaC8H9F13O7P2
Molecular Weight526.08 g/mol
Exact Mass525.96
IUPAC Namephosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
SMILESO=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=P(O)(O)O
InChIInChI=1S/C8H6F13O3P.H3O4P/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-5(2,3)4/h1-2H2,(H2,22,23,24);(H3,1,2,3,4)
InChIKeyOELHVFZXCNIDRY-UHFFFAOYSA-N
XLogP3.36
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.08
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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 phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid?
The IUPAC name of phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid (CID 172780459) is phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid.
What is the SMILES notation for phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid?
The canonical SMILES for phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid is O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid?
The InChIKey is OELHVFZXCNIDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F13O3P.H3O4P/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;1-5(2,3)4/h1-2H2,(H2,22,23,24);(H3,1,2,3,4).
What are the key properties of phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid?
phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid has a molecular weight of 526.08 g/mol, XLogP of 3.36, 7 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid is sourced from PubChem (CID 172780459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).