1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate

C6H6F9O4P — CID 87764852

IUPAC1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OP(=O)(O)O
InChIInChI=1S/C6H6F9O4P/c1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)19-20(16,17)18/h2H,1H3,(H2,16,17,18)
InChIKeyVIDYWOZJQWQONR-UHFFFAOYSA-N
MW344.07 g/mol
LogP2.95
Rot. Bonds6

About 1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate

1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate (PubChem CID 87764852) has the molecular formula C6H6F9O4P and a molecular weight of 344.07 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate
PubChem CID87764852
Molecular FormulaC6H6F9O4P
Molecular Weight344.07 g/mol
Exact Mass343.99
IUPAC Name1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OP(=O)(O)O
InChIInChI=1S/C6H6F9O4P/c1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)19-20(16,17)18/h2H,1H3,(H2,16,17,18)
InChIKeyVIDYWOZJQWQONR-UHFFFAOYSA-N
XLogP2.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.07
LogP ≤ 52.95
H-Bond Donors ≤ 52
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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Related Compounds

[1,1,2,2,3-pentafluoro-3,3-bis(trimethylsilyl)propyl] dihydrogen phosphate
CID 87637332
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate
CID 87290750
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate
CID 18679053
1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate
CID 54400013
1,1,2,2,3,3,6,6,6-nonafluorohexyl dihydrogen phosphate
CID 87764854
[1,1,2,3,3,4,4,5,5,6,10,10,10-tridecafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] dihydrogen phosphate
CID 152762188
trifluoromethyl dihydrogen phosphate
CID 23129820
(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 87463098
(1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 118090901
1,1,2,2,3,3,4-heptafluoropentane-1-sulfonic acid
CID 122480790
bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate
CID 121302504
lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate
CID 122481409

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate?
The IUPAC name of 1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate (CID 87764852) is 1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OP(=O)(O)O.
What is the InChIKey of 1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate?
The InChIKey is VIDYWOZJQWQONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F9O4P/c1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)19-20(16,17)18/h2H,1H3,(H2,16,17,18).
What are the key properties of 1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate?
1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate has a molecular weight of 344.07 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5-nonafluorohexyl dihydrogen phosphate is sourced from PubChem (CID 87764852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).