[(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate

C9H7Cl4O4P — CID 6913716

IUPAC[(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate
SMILESCOP(=O)(O)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H7Cl4O4P/c1-16-18(14,15)17-9(4-10)5-2-7(12)8(13)3-6(5)11/h2-4H,1H3,(H,14,15)/b9-4-
InChIKeyBXAFHKWXIDWGCC-WTKPLQERSA-N
MW351.94 g/mol
LogP4.95
Rot. Bonds4

About [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate

[(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate (PubChem CID 6913716) has the molecular formula C9H7Cl4O4P and a molecular weight of 351.94 g/mol. Its IUPAC name is [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate
PubChem CID6913716
Molecular FormulaC9H7Cl4O4P
Molecular Weight351.94 g/mol
Exact Mass349.88
IUPAC Name[(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate
SMILESCOP(=O)(O)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H7Cl4O4P/c1-16-18(14,15)17-9(4-10)5-2-7(12)8(13)3-6(5)11/h2-4H,1H3,(H,14,15)/b9-4-
InChIKeyBXAFHKWXIDWGCC-WTKPLQERSA-N
XLogP4.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.94
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate?
The IUPAC name of [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate (CID 6913716) is [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate.
What is the SMILES notation for [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate?
The canonical SMILES for [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate is COP(=O)(O)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate?
The InChIKey is BXAFHKWXIDWGCC-WTKPLQERSA-N. The full InChI is InChI=1S/C9H7Cl4O4P/c1-16-18(14,15)17-9(4-10)5-2-7(12)8(13)3-6(5)11/h2-4H,1H3,(H,14,15)/b9-4-.
What are the key properties of [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate?
[(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate has a molecular weight of 351.94 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] methyl hydrogen phosphate is sourced from PubChem (CID 6913716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).