8,8,8-trifluorooctylphosphonic acid

C8H16F3O3P — CID 152742965

IUPAC8,8,8-trifluorooctylphosphonic acid
SMILESO=P(O)(O)CCCCCCCC(F)(F)F
InChIInChI=1S/C8H16F3O3P/c9-8(10,11)6-4-2-1-3-5-7-15(12,13)14/h1-7H2,(H2,12,13,14)
InChIKeyZZZPDIPIHRRTRX-UHFFFAOYSA-N
MW248.18 g/mol
LogP3.07
Rot. Bonds7

About 8,8,8-trifluorooctylphosphonic acid

8,8,8-trifluorooctylphosphonic acid (PubChem CID 152742965) has the molecular formula C8H16F3O3P and a molecular weight of 248.18 g/mol. Its IUPAC name is 8,8,8-trifluorooctylphosphonic acid.

Molecular Properties

Compound Name8,8,8-trifluorooctylphosphonic acid
PubChem CID152742965
Molecular FormulaC8H16F3O3P
Molecular Weight248.18 g/mol
Exact Mass248.08
IUPAC Name8,8,8-trifluorooctylphosphonic acid
SMILESO=P(O)(O)CCCCCCCC(F)(F)F
InChIInChI=1S/C8H16F3O3P/c9-8(10,11)6-4-2-1-3-5-7-15(12,13)14/h1-7H2,(H2,12,13,14)
InChIKeyZZZPDIPIHRRTRX-UHFFFAOYSA-N
XLogP3.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-phosphonopentylphosphonic acid
CID 2773804
12,12,13,13,14,14,15,15,15-nonafluoropentadecylphosphonic acid
CID 22630498
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid
CID 22630520
1,4,8-triphosphonooctan-4-ylphosphonic acid
CID 130302868
6,6,6-trifluorohexyl dihydrogen phosphate
CID 87919212
24-sulfanyltetracosylphosphonic acid
CID 87685471
38-bromooctatriacontylphosphonic acid
CID 87683541
19-bromononadecylphosphonic acid
CID 87687011
17-iodoheptadecylphosphonic acid
CID 87684337
27-bromoheptacosylphosphonic acid
CID 87683484
11-bromoundecylphosphonic acid
CID 87683960
26-bromohexacosylphosphonic acid
CID 87681118

Frequently Asked Questions

What is the IUPAC name of 8,8,8-trifluorooctylphosphonic acid?
The IUPAC name of 8,8,8-trifluorooctylphosphonic acid (CID 152742965) is 8,8,8-trifluorooctylphosphonic acid.
What is the SMILES notation for 8,8,8-trifluorooctylphosphonic acid?
The canonical SMILES for 8,8,8-trifluorooctylphosphonic acid is O=P(O)(O)CCCCCCCC(F)(F)F.
What is the InChIKey of 8,8,8-trifluorooctylphosphonic acid?
The InChIKey is ZZZPDIPIHRRTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3O3P/c9-8(10,11)6-4-2-1-3-5-7-15(12,13)14/h1-7H2,(H2,12,13,14).
What are the key properties of 8,8,8-trifluorooctylphosphonic acid?
8,8,8-trifluorooctylphosphonic acid has a molecular weight of 248.18 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluorooctylphosphonic acid is sourced from PubChem (CID 152742965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).