(1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid

C4H7FO7P2 — CID 175435755

IUPAC(1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid
SMILESO=P(O)(O)OC=CC=C(F)P(=O)(O)O
InChIInChI=1S/C4H7FO7P2/c5-4(13(6,7)8)2-1-3-12-14(9,10)11/h1-3H,(H2,6,7,8)(H2,9,10,11)
InChIKeyTUWFGFITYYELEJ-UHFFFAOYSA-N
MW248.04 g/mol
LogP0.60
Rot. Bonds4

About (1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid

(1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid (PubChem CID 175435755) has the molecular formula C4H7FO7P2 and a molecular weight of 248.04 g/mol. Its IUPAC name is (1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid.

Molecular Properties

Compound Name(1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid
PubChem CID175435755
Molecular FormulaC4H7FO7P2
Molecular Weight248.04 g/mol
Exact Mass247.97
IUPAC Name(1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid
SMILESO=P(O)(O)OC=CC=C(F)P(=O)(O)O
InChIInChI=1S/C4H7FO7P2/c5-4(13(6,7)8)2-1-3-12-14(9,10)11/h1-3H,(H2,6,7,8)(H2,9,10,11)
InChIKeyTUWFGFITYYELEJ-UHFFFAOYSA-N
XLogP0.60
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.04
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate
CID 140509369
5,5,5-trifluoropent-1-enyl dihydrogen phosphate
CID 175154770
O-phosphono methanethioate
CID 141218464
hydrazine;phosphono formate
CID 161125192
calcium;fluoro dihydrogen phosphate;hydride
CID 174626748
molybdenum;phosphoric acid;zirconium
CID 173324853
[(E)-hex-1-enyl] dihydrogen phosphate
CID 19800837
calcium;magnesium;fluoro dihydrogen phosphate;hydride
CID 174988719
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
copper;fluorophosphonic acid
CID 173104152
copper;phosphono dihydrogen phosphate;phosphoric acid
CID 173436835
pentacalcium;hydride;phosphono dihydrogen phosphate
CID 173269234

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid?
The IUPAC name of (1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid (CID 175435755) is (1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid.
What is the SMILES notation for (1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid?
The canonical SMILES for (1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid is O=P(O)(O)OC=CC=C(F)P(=O)(O)O.
What is the InChIKey of (1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid?
The InChIKey is TUWFGFITYYELEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FO7P2/c5-4(13(6,7)8)2-1-3-12-14(9,10)11/h1-3H,(H2,6,7,8)(H2,9,10,11).
What are the key properties of (1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid?
(1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid has a molecular weight of 248.04 g/mol, XLogP of 0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-4-phosphonooxybuta-1,3-dienyl)phosphonic acid is sourced from PubChem (CID 175435755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).