[acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate

C10H3F8IO4 — CID 160725672

IUPAC[acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESCC(=O)OI(OC(=O)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H3F8IO4/c1-2(20)22-19(23-9(21)10(16,17)18)8-6(14)4(12)3(11)5(13)7(8)15/h1H3
InChIKeySKNLCIKQWVNMOF-UHFFFAOYSA-N
MW466.02 g/mol
LogP3.56
Rot. Bonds3

About [acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate

[acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate (PubChem CID 160725672) has the molecular formula C10H3F8IO4 and a molecular weight of 466.02 g/mol. Its IUPAC name is [acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
PubChem CID160725672
Molecular FormulaC10H3F8IO4
Molecular Weight466.02 g/mol
Exact Mass465.89
IUPAC Name[acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESCC(=O)OI(OC(=O)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H3F8IO4/c1-2(20)22-19(23-9(21)10(16,17)18)8-6(14)4(12)3(11)5(13)7(8)15/h1H3
InChIKeySKNLCIKQWVNMOF-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.02
LogP ≤ 53.56
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-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate (CID 160725672) is [acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate is CC(=O)OI(OC(=O)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The InChIKey is SKNLCIKQWVNMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F8IO4/c1-2(20)22-19(23-9(21)10(16,17)18)8-6(14)4(12)3(11)5(13)7(8)15/h1H3.
What are the key properties of [acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
[acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate has a molecular weight of 466.02 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 160725672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).