trichloromethyl 2,2,2-triiodoethyl carbonate

C4H2Cl3I3O3 — CID 89347248

IUPACtrichloromethyl 2,2,2-triiodoethyl carbonate
SMILESO=C(OCC(I)(I)I)OC(Cl)(Cl)Cl
InChIInChI=1S/C4H2Cl3I3O3/c5-4(6,7)13-2(11)12-1-3(8,9)10/h1H2
InChIKeyYOHBENXIHAFWHA-UHFFFAOYSA-N
MW585.13 g/mol
LogP4.43
Rot. Bonds2

About trichloromethyl 2,2,2-triiodoethyl carbonate

trichloromethyl 2,2,2-triiodoethyl carbonate (PubChem CID 89347248) has the molecular formula C4H2Cl3I3O3 and a molecular weight of 585.13 g/mol. Its IUPAC name is trichloromethyl 2,2,2-triiodoethyl carbonate.

Molecular Properties

Compound Nametrichloromethyl 2,2,2-triiodoethyl carbonate
PubChem CID89347248
Molecular FormulaC4H2Cl3I3O3
Molecular Weight585.13 g/mol
Exact Mass583.62
IUPAC Nametrichloromethyl 2,2,2-triiodoethyl carbonate
SMILESO=C(OCC(I)(I)I)OC(Cl)(Cl)Cl
InChIInChI=1S/C4H2Cl3I3O3/c5-4(6,7)13-2(11)12-1-3(8,9)10/h1H2
InChIKeyYOHBENXIHAFWHA-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.13
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trichloromethyl 2,2,2-triiodoethyl carbonate?
The IUPAC name of trichloromethyl 2,2,2-triiodoethyl carbonate (CID 89347248) is trichloromethyl 2,2,2-triiodoethyl carbonate.
What is the SMILES notation for trichloromethyl 2,2,2-triiodoethyl carbonate?
The canonical SMILES for trichloromethyl 2,2,2-triiodoethyl carbonate is O=C(OCC(I)(I)I)OC(Cl)(Cl)Cl.
What is the InChIKey of trichloromethyl 2,2,2-triiodoethyl carbonate?
The InChIKey is YOHBENXIHAFWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl3I3O3/c5-4(6,7)13-2(11)12-1-3(8,9)10/h1H2.
What are the key properties of trichloromethyl 2,2,2-triiodoethyl carbonate?
trichloromethyl 2,2,2-triiodoethyl carbonate has a molecular weight of 585.13 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trichloromethyl 2,2,2-triiodoethyl carbonate is sourced from PubChem (CID 89347248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).