2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate

C4H4Cl3O4P — CID 54398013

IUPAC2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate
SMILESO=P(O)(O)OC=C(Cl)C=C(Cl)Cl
InChIInChI=1S/C4H4Cl3O4P/c5-3(1-4(6)7)2-11-12(8,9)10/h1-2H,(H2,8,9,10)
InChIKeyVLJZSFNNWWAOLS-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.49
Rot. Bonds3

About 2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate

2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate (PubChem CID 54398013) has the molecular formula C4H4Cl3O4P and a molecular weight of 253.41 g/mol. Its IUPAC name is 2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate.

Molecular Properties

Compound Name2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate
PubChem CID54398013
Molecular FormulaC4H4Cl3O4P
Molecular Weight253.41 g/mol
Exact Mass251.89
IUPAC Name2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate
SMILESO=P(O)(O)OC=C(Cl)C=C(Cl)Cl
InChIInChI=1S/C4H4Cl3O4P/c5-3(1-4(6)7)2-11-12(8,9)10/h1-2H,(H2,8,9,10)
InChIKeyVLJZSFNNWWAOLS-UHFFFAOYSA-N
XLogP2.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate?
The IUPAC name of 2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate (CID 54398013) is 2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate.
What is the SMILES notation for 2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate?
The canonical SMILES for 2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate is O=P(O)(O)OC=C(Cl)C=C(Cl)Cl.
What is the InChIKey of 2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate?
The InChIKey is VLJZSFNNWWAOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl3O4P/c5-3(1-4(6)7)2-11-12(8,9)10/h1-2H,(H2,8,9,10).
What are the key properties of 2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate?
2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate has a molecular weight of 253.41 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trichlorobuta-1,3-dienyl dihydrogen phosphate is sourced from PubChem (CID 54398013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).