[acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate

C10H8Cl3IO4 — CID 15355744

IUPAC[acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H8Cl3IO4/c1-5(15)17-14(18-6(2)16)10-8(12)3-7(11)4-9(10)13/h3-4H,1-2H3
InChIKeyOZVPVEQLEDCRTM-UHFFFAOYSA-N
MW425.43 g/mol
LogP4.28
Rot. Bonds3

About [acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate

[acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate (PubChem CID 15355744) has the molecular formula C10H8Cl3IO4 and a molecular weight of 425.43 g/mol. Its IUPAC name is [acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate
PubChem CID15355744
Molecular FormulaC10H8Cl3IO4
Molecular Weight425.43 g/mol
Exact Mass423.85
IUPAC Name[acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H8Cl3IO4/c1-5(15)17-14(18-6(2)16)10-8(12)3-7(11)4-9(10)13/h3-4H,1-2H3
InChIKeyOZVPVEQLEDCRTM-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate?
The IUPAC name of [acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate (CID 15355744) is [acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate.
What is the SMILES notation for [acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate?
The canonical SMILES for [acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate is CC(=O)OI(OC(C)=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate?
The InChIKey is OZVPVEQLEDCRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3IO4/c1-5(15)17-14(18-6(2)16)10-8(12)3-7(11)4-9(10)13/h3-4H,1-2H3.
What are the key properties of [acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate?
[acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate has a molecular weight of 425.43 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(2,4,6-trichlorophenyl)-lambda3-iodanyl] acetate is sourced from PubChem (CID 15355744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).