[2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid

C16H14Cl3O5P — CID 154418136

IUPAC[2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid
SMILESO=C(OC(C(Cl)(Cl)Cl)P(=O)(O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14Cl3O5P/c17-16(18,19)15(25(21,22)23)24-14(20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,15H,(H2,21,22,23)
InChIKeyWHKQTLFBTKRPMH-UHFFFAOYSA-N
MW423.62 g/mol
LogP4.24
Rot. Bonds5

About [2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid

[2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid (PubChem CID 154418136) has the molecular formula C16H14Cl3O5P and a molecular weight of 423.62 g/mol. Its IUPAC name is [2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid.

Molecular Properties

Compound Name[2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid
PubChem CID154418136
Molecular FormulaC16H14Cl3O5P
Molecular Weight423.62 g/mol
Exact Mass421.96
IUPAC Name[2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid
SMILESO=C(OC(C(Cl)(Cl)Cl)P(=O)(O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14Cl3O5P/c17-16(18,19)15(25(21,22)23)24-14(20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,15H,(H2,21,22,23)
InChIKeyWHKQTLFBTKRPMH-UHFFFAOYSA-N
XLogP4.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
tris[(2,2-diphenylacetyl)oxy]stannyl 2,2-diphenylacetate
CID 141350105
(2-oxo-1,2-diphenylethyl) 2,2-diphenylacetate
CID 2935756
(2,2-diphenylacetyl)oxymethyl 2,2-diphenylacetate
CID 15332487
bis(2,2-diphenylacetyl)phosphinic acid
CID 159634764
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749903
3-(3-hydroxybutan-2-yloxy)butan-2-yl 2,2-diphenylacetate
CID 141498905
[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphorylethyl] 2,2-diphenylacetate
CID 135067402
[(2R)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
CID 846538
2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate
CID 4086856
[(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
CID 846537

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid?
The IUPAC name of [2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid (CID 154418136) is [2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid.
What is the SMILES notation for [2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid?
The canonical SMILES for [2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid is O=C(OC(C(Cl)(Cl)Cl)P(=O)(O)O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid?
The InChIKey is WHKQTLFBTKRPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3O5P/c17-16(18,19)15(25(21,22)23)24-14(20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,15H,(H2,21,22,23).
What are the key properties of [2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid?
[2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid has a molecular weight of 423.62 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trichloro-1-(2,2-diphenylacetyl)oxyethyl]phosphonic acid is sourced from PubChem (CID 154418136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).