2,2,2-trichloroacetate acetate

C4H3Cl3O4-2 — CID 22770169

IUPAC2,2,2-trichloroacetate acetate
SMILESCC(=O)[O-].O=C([O-])C(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3O2.C2H4O2/c3-2(4,5)1(6)7;1-2(3)4/h(H,6,7);1H3,(H,3,4)/p-2
InChIKeyVGSOUDGIYSVAEU-UHFFFAOYSA-L
MW221.42 g/mol
LogP-1.14
Rot. Bonds

About 2,2,2-trichloroacetate acetate

2,2,2-trichloroacetate acetate (PubChem CID 22770169) has the molecular formula C4H3Cl3O4-2 and a molecular weight of 221.42 g/mol. Its IUPAC name is 2,2,2-trichloroacetate acetate.

Molecular Properties

Compound Name2,2,2-trichloroacetate acetate
PubChem CID22770169
Molecular FormulaC4H3Cl3O4-2
Molecular Weight221.42 g/mol
Exact Mass219.91
IUPAC Name2,2,2-trichloroacetate acetate
SMILESCC(=O)[O-].O=C([O-])C(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3O2.C2H4O2/c3-2(4,5)1(6)7;1-2(3)4/h(H,6,7);1H3,(H,3,4)/p-2
InChIKeyVGSOUDGIYSVAEU-UHFFFAOYSA-L
XLogP-1.14
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.42
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroacetate acetate?
The IUPAC name of 2,2,2-trichloroacetate acetate (CID 22770169) is 2,2,2-trichloroacetate acetate.
What is the SMILES notation for 2,2,2-trichloroacetate acetate?
The canonical SMILES for 2,2,2-trichloroacetate acetate is CC(=O)[O-].O=C([O-])C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroacetate acetate?
The InChIKey is VGSOUDGIYSVAEU-UHFFFAOYSA-L. The full InChI is InChI=1S/C2HCl3O2.C2H4O2/c3-2(4,5)1(6)7;1-2(3)4/h(H,6,7);1H3,(H,3,4)/p-2.
What are the key properties of 2,2,2-trichloroacetate acetate?
2,2,2-trichloroacetate acetate has a molecular weight of 221.42 g/mol, XLogP of -1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroacetate acetate is sourced from PubChem (CID 22770169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).