(2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate

C5Cl6O5 — CID 11068173

IUPAC(2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate
SMILESO=C(OC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5Cl6O5/c6-4(7,8)1(12)15-3(14)16-2(13)5(9,10)11
InChIKeyQVZDIBPYMZZZDV-UHFFFAOYSA-N
MW352.77 g/mol
LogP2.93
Rot. Bonds

About (2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate

(2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate (PubChem CID 11068173) has the molecular formula C5Cl6O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is (2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name(2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate
PubChem CID11068173
Molecular FormulaC5Cl6O5
Molecular Weight352.77 g/mol
Exact Mass349.79
IUPAC Name(2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate
SMILESO=C(OC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5Cl6O5/c6-4(7,8)1(12)15-3(14)16-2(13)5(9,10)11
InChIKeyQVZDIBPYMZZZDV-UHFFFAOYSA-N
XLogP2.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate
CID 88645434
formyl 2,2,2-trichloroacetate
CID 57087058
dimethylsilyl 2,2,2-trichloroacetate
CID 15643441
bis(2-chloropropan-2-yl) carbonate
CID 88655151
1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate
CID 174517008
2-chloro-2-methylpropaneperoxoic acid
CID 21313526
lithium;sodium;chloro 2,2,2-trichloroacetate;diperchlorate
CID 18619098
azane;2,2,2-trichloroacetyl chloride
CID 174960688
2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate
CID 130331707
[2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methyl 2,2,2-trichloroacetate
CID 87992837
azane;bis(trichloromethyl) carbonate
CID 129243665
azetidin-3-yl 2,2,2-trichloroacetate
CID 53409691

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate?
The IUPAC name of (2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate (CID 11068173) is (2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate.
What is the SMILES notation for (2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate?
The canonical SMILES for (2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate is O=C(OC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of (2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate?
The InChIKey is QVZDIBPYMZZZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5Cl6O5/c6-4(7,8)1(12)15-3(14)16-2(13)5(9,10)11.
What are the key properties of (2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate?
(2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate has a molecular weight of 352.77 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate is sourced from PubChem (CID 11068173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).