[2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid

C10H2F19O3P — CID 87155870

IUPAC[2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid
SMILESO=P(O)(O)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H2F19O3P/c11-1(4(14,15)9(24,25)26)2(33(30,31)32,6(18,19)10(27,28)29)5(16,17)8(22,23)7(20,21)3(1,12)13/h(H2,30,31,32)
InChIKeyHOXGXHXKTHKEJN-UHFFFAOYSA-N
MW562.06 g/mol
LogP5.56
Rot. Bonds3

About [2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid

[2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid (PubChem CID 87155870) has the molecular formula C10H2F19O3P and a molecular weight of 562.06 g/mol. Its IUPAC name is [2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid.

Molecular Properties

Compound Name[2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid
PubChem CID87155870
Molecular FormulaC10H2F19O3P
Molecular Weight562.06 g/mol
Exact Mass561.94
IUPAC Name[2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid
SMILESO=P(O)(O)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H2F19O3P/c11-1(4(14,15)9(24,25)26)2(33(30,31)32,6(18,19)10(27,28)29)5(16,17)8(22,23)7(20,21)3(1,12)13/h(H2,30,31,32)
InChIKeyHOXGXHXKTHKEJN-UHFFFAOYSA-N
XLogP5.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.06
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 [2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid?
The IUPAC name of [2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid (CID 87155870) is [2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid.
What is the SMILES notation for [2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid?
The canonical SMILES for [2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid is O=P(O)(O)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid?
The InChIKey is HOXGXHXKTHKEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F19O3P/c11-1(4(14,15)9(24,25)26)2(33(30,31)32,6(18,19)10(27,28)29)5(16,17)8(22,23)7(20,21)3(1,12)13/h(H2,30,31,32).
What are the key properties of [2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid?
[2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid has a molecular weight of 562.06 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3,4,4,5,5,6-nonafluoro-1,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexyl]phosphonic acid is sourced from PubChem (CID 87155870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).