(1,1,2-trichloro-2-oxoethyl) acetate

C4H3Cl3O3 — CID 20560520

IUPAC(1,1,2-trichloro-2-oxoethyl) acetate
SMILESCC(=O)OC(Cl)(Cl)C(=O)Cl
InChIInChI=1S/C4H3Cl3O3/c1-2(8)10-4(6,7)3(5)9/h1H3
InChIKeyOWXDYSRKCOSFQU-UHFFFAOYSA-N
MW205.42 g/mol
LogP1.45
Rot. Bonds2

About (1,1,2-trichloro-2-oxoethyl) acetate

(1,1,2-trichloro-2-oxoethyl) acetate (PubChem CID 20560520) has the molecular formula C4H3Cl3O3 and a molecular weight of 205.42 g/mol. Its IUPAC name is (1,1,2-trichloro-2-oxoethyl) acetate.

Molecular Properties

Compound Name(1,1,2-trichloro-2-oxoethyl) acetate
PubChem CID20560520
Molecular FormulaC4H3Cl3O3
Molecular Weight205.42 g/mol
Exact Mass203.91
IUPAC Name(1,1,2-trichloro-2-oxoethyl) acetate
SMILESCC(=O)OC(Cl)(Cl)C(=O)Cl
InChIInChI=1S/C4H3Cl3O3/c1-2(8)10-4(6,7)3(5)9/h1H3
InChIKeyOWXDYSRKCOSFQU-UHFFFAOYSA-N
XLogP1.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.42
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,2-trichloro-2-oxoethyl) acetate?
The IUPAC name of (1,1,2-trichloro-2-oxoethyl) acetate (CID 20560520) is (1,1,2-trichloro-2-oxoethyl) acetate.
What is the SMILES notation for (1,1,2-trichloro-2-oxoethyl) acetate?
The canonical SMILES for (1,1,2-trichloro-2-oxoethyl) acetate is CC(=O)OC(Cl)(Cl)C(=O)Cl.
What is the InChIKey of (1,1,2-trichloro-2-oxoethyl) acetate?
The InChIKey is OWXDYSRKCOSFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3O3/c1-2(8)10-4(6,7)3(5)9/h1H3.
What are the key properties of (1,1,2-trichloro-2-oxoethyl) acetate?
(1,1,2-trichloro-2-oxoethyl) acetate has a molecular weight of 205.42 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2-trichloro-2-oxoethyl) acetate is sourced from PubChem (CID 20560520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).