2,2,2-trichloroethyl dihydrogen phosphate

C2H4Cl3O4P — CID 5563

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IUPAC2,2,2-trichloroethyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)
InChIKeyYYQRGCZGSFRBAM-UHFFFAOYSA-N
MW229.38 g/mol
LogP1.47
Rot. Bonds2

About 2,2,2-trichloroethyl dihydrogen phosphate

2,2,2-trichloroethyl dihydrogen phosphate (PubChem CID 5563) has the molecular formula C2H4Cl3O4P and a molecular weight of 229.38 g/mol. Its IUPAC name is 2,2,2-trichloroethyl dihydrogen phosphate.

Molecular Properties

Compound Name2,2,2-trichloroethyl dihydrogen phosphate
PubChem CID5563
Molecular FormulaC2H4Cl3O4P
Molecular Weight229.38 g/mol
Exact Mass227.89
IUPAC Name2,2,2-trichloroethyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)
InChIKeyYYQRGCZGSFRBAM-UHFFFAOYSA-N
XLogP1.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Sodium triclofos; Trichlofos sodium; Trichloryl; Tricloryl; Triclos
CID 71651207
CID 171989817
CID 171989817
pyridine;2,2,2-trichloroethyl dihydrogen phosphate
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[5-bromo-2-(3-bromopropyl)-2-chloropentyl] dihydrogen phosphate
CID 57168636
1,1,2-tributoxyethyl dihydrogen phosphate;2,2,2-trichloroethyl dihydrogen phosphate
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2-phosphonooxyethane-1,1,1-tricarboxylic acid
CID 87407138
2,2-difluorobutyl dihydrogen phosphate
CID 151010291
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
(2-hydroxy-2-methyl-3-oxopropyl) dihydrogen phosphate
CID 90769020
2,2-diethylbut-3-enyl dihydrogen phosphate
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2-amino-2-methyl-3-phosphonooxypropanoic acid
CID 3964633

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl dihydrogen phosphate?
The IUPAC name of 2,2,2-trichloroethyl dihydrogen phosphate (CID 5563) is 2,2,2-trichloroethyl dihydrogen phosphate.
What is the SMILES notation for 2,2,2-trichloroethyl dihydrogen phosphate?
The canonical SMILES for 2,2,2-trichloroethyl dihydrogen phosphate is O=P(O)(O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl dihydrogen phosphate?
The InChIKey is YYQRGCZGSFRBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8).
What are the key properties of 2,2,2-trichloroethyl dihydrogen phosphate?
2,2,2-trichloroethyl dihydrogen phosphate has a molecular weight of 229.38 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl dihydrogen phosphate is sourced from PubChem (CID 5563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).