4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid

C4H9FO7P2 — CID 175435756

IUPAC4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid
SMILESO=P(O)(O)C=CC=CF.O=P(O)(O)O
InChIInChI=1S/C4H6FO3P.H3O4P/c5-3-1-2-4-9(6,7)8;1-5(2,3)4/h1-4H,(H2,6,7,8);(H3,1,2,3,4)
InChIKeyGASBEGBUFQMOAR-UHFFFAOYSA-N
MW250.06 g/mol
LogP0.23
Rot. Bonds2

About 4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid

4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid (PubChem CID 175435756) has the molecular formula C4H9FO7P2 and a molecular weight of 250.06 g/mol. Its IUPAC name is 4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid.

Molecular Properties

Compound Name4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid
PubChem CID175435756
Molecular FormulaC4H9FO7P2
Molecular Weight250.06 g/mol
Exact Mass249.98
IUPAC Name4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid
SMILESO=P(O)(O)C=CC=CF.O=P(O)(O)O
InChIInChI=1S/C4H6FO3P.H3O4P/c5-3-1-2-4-9(6,7)8;1-5(2,3)4/h1-4H,(H2,6,7,8);(H3,1,2,3,4)
InChIKeyGASBEGBUFQMOAR-UHFFFAOYSA-N
XLogP0.23
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1E)-4-hydroxybuta-1,3-dienyl]phosphonic acid
CID 151295904
copper;phosphoric acid;hydrate
CID 516939
oxoniobium;phosphoric acid
CID 174337066
hydroxylamine;phosphoric acid
CID 160630292
CID 174370439
CID 174370439
CID 162132831
CID 162132831
azane;hydroxylamine;phosphoric acid
CID 173277328
methanamine;phosphoric acid
CID 173433743
copper;fluorophosphonic acid
CID 173104152
phosphoric acid;hexahydrate
CID 158346288
CID 131878072
CID 131878072
iron;phosphoric acid
CID 175001141

Frequently Asked Questions

What is the IUPAC name of 4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid?
The IUPAC name of 4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid (CID 175435756) is 4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid.
What is the SMILES notation for 4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid?
The canonical SMILES for 4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid is O=P(O)(O)C=CC=CF.O=P(O)(O)O.
What is the InChIKey of 4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid?
The InChIKey is GASBEGBUFQMOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FO3P.H3O4P/c5-3-1-2-4-9(6,7)8;1-5(2,3)4/h1-4H,(H2,6,7,8);(H3,1,2,3,4).
What are the key properties of 4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid?
4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid has a molecular weight of 250.06 g/mol, XLogP of 0.23, 2 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobuta-1,3-dienylphosphonic acid;phosphoric acid is sourced from PubChem (CID 175435756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).