(1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid

C4H8F2O7P2 — CID 10683295

IUPAC(1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid
SMILESO=C(CCP(=O)(O)O)C(F)(F)P(=O)(O)O
InChIInChI=1S/C4H8F2O7P2/c5-4(6,15(11,12)13)3(7)1-2-14(8,9)10/h1-2H2,(H2,8,9,10)(H2,11,12,13)
InChIKeyYCUHETOKJDARRG-UHFFFAOYSA-N
MW268.05 g/mol
LogP-0.11
Rot. Bonds5

About (1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid

(1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid (PubChem CID 10683295) has the molecular formula C4H8F2O7P2 and a molecular weight of 268.05 g/mol. Its IUPAC name is (1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid.

Molecular Properties

Compound Name(1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid
PubChem CID10683295
Molecular FormulaC4H8F2O7P2
Molecular Weight268.05 g/mol
Exact Mass267.97
IUPAC Name(1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid
SMILESO=C(CCP(=O)(O)O)C(F)(F)P(=O)(O)O
InChIInChI=1S/C4H8F2O7P2/c5-4(6,15(11,12)13)3(7)1-2-14(8,9)10/h1-2H2,(H2,8,9,10)(H2,11,12,13)
InChIKeyYCUHETOKJDARRG-UHFFFAOYSA-N
XLogP-0.11
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.05
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1,1,1,2,2,2-hexafluoroethane;phosphoric acid
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2-hydroxy-2-phosphonobutanoic acid
CID 22117039
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid
CID 155293680
phosphoric acid;2,2,2-trifluoroacetic acid
CID 87428965
phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 172780459
8,8,8-trifluorooctylphosphonic acid
CID 152742965
(2S)-2,3-dihydroxy-2-phosphonopropanoic acid
CID 101412434
[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
CID 87771282
2-amino-3-fluoro-2,3-dimethyl-5-phosphonopentanoic acid
CID 158798368

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid?
The IUPAC name of (1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid (CID 10683295) is (1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid.
What is the SMILES notation for (1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid?
The canonical SMILES for (1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid is O=C(CCP(=O)(O)O)C(F)(F)P(=O)(O)O.
What is the InChIKey of (1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid?
The InChIKey is YCUHETOKJDARRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2O7P2/c5-4(6,15(11,12)13)3(7)1-2-14(8,9)10/h1-2H2,(H2,8,9,10)(H2,11,12,13).
What are the key properties of (1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid?
(1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid has a molecular weight of 268.05 g/mol, XLogP of -0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid is sourced from PubChem (CID 10683295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).