1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate

C11H9Cl3O4 — CID 68795649

IUPAC1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
SMILESO=C(OCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl3O4/c12-11(13,14)7-18-10(16)9(15)17-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyWCQSZISQEVVHLT-UHFFFAOYSA-N
MW311.55 g/mol
LogP2.64
Rot. Bonds3

About 1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate

1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate (PubChem CID 68795649) has the molecular formula C11H9Cl3O4 and a molecular weight of 311.55 g/mol. Its IUPAC name is 1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate.

Molecular Properties

Compound Name1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
PubChem CID68795649
Molecular FormulaC11H9Cl3O4
Molecular Weight311.55 g/mol
Exact Mass309.96
IUPAC Name1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
SMILESO=C(OCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl3O4/c12-11(13,14)7-18-10(16)9(15)17-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyWCQSZISQEVVHLT-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.55
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11019858
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CID 11280643
benzyl carbamate;heptahydrochloride
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benzyl carbonochloridate
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1-O-benzyl 2-O-nitro oxalate
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benzyl 2-chloro-2-hydroxyiminoacetate
CID 6823766
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
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2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
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CID 174906307
CID 174906307

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate?
The IUPAC name of 1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate (CID 68795649) is 1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate.
What is the SMILES notation for 1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate?
The canonical SMILES for 1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate is O=C(OCc1ccccc1)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate?
The InChIKey is WCQSZISQEVVHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O4/c12-11(13,14)7-18-10(16)9(15)17-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate?
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate has a molecular weight of 311.55 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate is sourced from PubChem (CID 68795649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).