2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid

C11H9Cl3O5 — CID 21454891

IUPAC2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid
SMILESO=C(OCC(Cl)(Cl)Cl)OC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H9Cl3O5/c12-11(13,14)6-18-10(17)19-8(9(15)16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)
InChIKeyZZCPJDQDPDCUTK-UHFFFAOYSA-N
MW327.55 g/mol
LogP3.34
Rot. Bonds4

About 2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid

2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid (PubChem CID 21454891) has the molecular formula C11H9Cl3O5 and a molecular weight of 327.55 g/mol. Its IUPAC name is 2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid.

Molecular Properties

Compound Name2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid
PubChem CID21454891
Molecular FormulaC11H9Cl3O5
Molecular Weight327.55 g/mol
Exact Mass325.95
IUPAC Name2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid
SMILESO=C(OCC(Cl)(Cl)Cl)OC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H9Cl3O5/c12-11(13,14)6-18-10(17)19-8(9(15)16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)
InChIKeyZZCPJDQDPDCUTK-UHFFFAOYSA-N
XLogP3.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethoxycarbonyl (2R)-2-hydroxy-2-phenylacetate
CID 154414279
(2R)-2-(2-hydroxy-2-phenylacetyl)oxy-2-phenylacetic acid
CID 54256901
2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 101490832
2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid
CID 101455888
2,2-dimethylpropyl 1-phenylethyl carbonate
CID 162779027
2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid
CID 122589190
(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)acetic acid;hydrochloride
CID 66764263
2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate
CID 132507393
[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dichloroacetate
CID 14579293
6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid
CID 101455883
methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 11545199
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid?
The IUPAC name of 2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid (CID 21454891) is 2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid.
What is the SMILES notation for 2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid?
The canonical SMILES for 2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid is O=C(OCC(Cl)(Cl)Cl)OC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid?
The InChIKey is ZZCPJDQDPDCUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O5/c12-11(13,14)6-18-10(17)19-8(9(15)16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16).
What are the key properties of 2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid?
2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid has a molecular weight of 327.55 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid is sourced from PubChem (CID 21454891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).