4-(2,2,2-trichloroacetyl)oxybenzoic acid

C9H5Cl3O4 — CID 89263837

IUPAC4-(2,2,2-trichloroacetyl)oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C9H5Cl3O4/c10-9(11,12)8(15)16-6-3-1-5(2-4-6)7(13)14/h1-4H,(H,13,14)
InChIKeyBJRACDSSQHVZQZ-UHFFFAOYSA-N
MW283.49 g/mol
LogP2.66
Rot. Bonds2

About 4-(2,2,2-trichloroacetyl)oxybenzoic acid

4-(2,2,2-trichloroacetyl)oxybenzoic acid (PubChem CID 89263837) has the molecular formula C9H5Cl3O4 and a molecular weight of 283.49 g/mol. Its IUPAC name is 4-(2,2,2-trichloroacetyl)oxybenzoic acid.

Molecular Properties

Compound Name4-(2,2,2-trichloroacetyl)oxybenzoic acid
PubChem CID89263837
Molecular FormulaC9H5Cl3O4
Molecular Weight283.49 g/mol
Exact Mass281.93
IUPAC Name4-(2,2,2-trichloroacetyl)oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C9H5Cl3O4/c10-9(11,12)8(15)16-6-3-1-5(2-4-6)7(13)14/h1-4H,(H,13,14)
InChIKeyBJRACDSSQHVZQZ-UHFFFAOYSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,2,2-trichloroacetyl)oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-phenylphenyl) 2,2,2-trichloroacetate
CID 67873117
chromium;terephthalic acid
CID 87187082
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575
4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
CID 129121479
acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate
CID 161432438
terephthalic acid
CID 160582437
4-(3,5-dichlorobenzoyl)oxybenzoic acid
CID 54854175
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
4-(2-carboxyacetyl)oxybenzoic acid
CID 101129082
4-phosphanyloxybenzoic acid
CID 59660293
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trichloroacetyl)oxybenzoic acid?
The IUPAC name of 4-(2,2,2-trichloroacetyl)oxybenzoic acid (CID 89263837) is 4-(2,2,2-trichloroacetyl)oxybenzoic acid.
What is the SMILES notation for 4-(2,2,2-trichloroacetyl)oxybenzoic acid?
The canonical SMILES for 4-(2,2,2-trichloroacetyl)oxybenzoic acid is O=C(O)c1ccc(OC(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-(2,2,2-trichloroacetyl)oxybenzoic acid?
The InChIKey is BJRACDSSQHVZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3O4/c10-9(11,12)8(15)16-6-3-1-5(2-4-6)7(13)14/h1-4H,(H,13,14).
What are the key properties of 4-(2,2,2-trichloroacetyl)oxybenzoic acid?
4-(2,2,2-trichloroacetyl)oxybenzoic acid has a molecular weight of 283.49 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trichloroacetyl)oxybenzoic acid is sourced from PubChem (CID 89263837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).