6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate

C9H14F7O4P — CID 87919228

IUPAC6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate
SMILESCCC(CCC(F)(F)C(F)(F)C(F)(F)CF)OP(=O)(O)O
InChIInChI=1S/C9H14F7O4P/c1-2-6(20-21(17,18)19)3-4-7(11,12)9(15,16)8(13,14)5-10/h6H,2-5H2,1H3,(H2,17,18,19)
InChIKeyWBXSSUPTWMCLCR-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.53
Rot. Bonds9

About 6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate

6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate (PubChem CID 87919228) has the molecular formula C9H14F7O4P and a molecular weight of 350.17 g/mol. Its IUPAC name is 6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate
PubChem CID87919228
Molecular FormulaC9H14F7O4P
Molecular Weight350.17 g/mol
Exact Mass350.05
IUPAC Name6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate
SMILESCCC(CCC(F)(F)C(F)(F)C(F)(F)CF)OP(=O)(O)O
InChIInChI=1S/C9H14F7O4P/c1-2-6(20-21(17,18)19)3-4-7(11,12)9(15,16)8(13,14)5-10/h6H,2-5H2,1H3,(H2,17,18,19)
InChIKeyWBXSSUPTWMCLCR-UHFFFAOYSA-N
XLogP3.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate?
The IUPAC name of 6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate (CID 87919228) is 6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate.
What is the SMILES notation for 6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate?
The canonical SMILES for 6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate is CCC(CCC(F)(F)C(F)(F)C(F)(F)CF)OP(=O)(O)O.
What is the InChIKey of 6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate?
The InChIKey is WBXSSUPTWMCLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F7O4P/c1-2-6(20-21(17,18)19)3-4-7(11,12)9(15,16)8(13,14)5-10/h6H,2-5H2,1H3,(H2,17,18,19).
What are the key properties of 6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate?
6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate has a molecular weight of 350.17 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9-heptafluorononan-3-yl dihydrogen phosphate is sourced from PubChem (CID 87919228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).