[cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate

C20H22F5IO4 — CID 176845252

IUPAC[cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate
SMILESO=C(OI(OC(=O)C1CCCCC1)c1c(F)c(F)c(F)c(F)c1F)C1CCCCC1
InChIInChI=1S/C20H22F5IO4/c21-13-14(22)16(24)18(17(25)15(13)23)26(29-19(27)11-7-3-1-4-8-11)30-20(28)12-9-5-2-6-10-12/h11-12H,1-10H2
InChIKeyHOOBLFDUADSDTQ-UHFFFAOYSA-N
MW548.29 g/mol
LogP6.14
Rot. Bonds5

About [cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate

[cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate (PubChem CID 176845252) has the molecular formula C20H22F5IO4 and a molecular weight of 548.29 g/mol. Its IUPAC name is [cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate
PubChem CID176845252
Molecular FormulaC20H22F5IO4
Molecular Weight548.29 g/mol
Exact Mass548.05
IUPAC Name[cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate
SMILESO=C(OI(OC(=O)C1CCCCC1)c1c(F)c(F)c(F)c(F)c1F)C1CCCCC1
InChIInChI=1S/C20H22F5IO4/c21-13-14(22)16(24)18(17(25)15(13)23)26(29-19(27)11-7-3-1-4-8-11)30-20(28)12-9-5-2-6-10-12/h11-12H,1-10H2
InChIKeyHOOBLFDUADSDTQ-UHFFFAOYSA-N
XLogP6.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.29
LogP ≤ 56.14
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 [cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate?
The IUPAC name of [cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate (CID 176845252) is [cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate.
What is the SMILES notation for [cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate?
The canonical SMILES for [cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate is O=C(OI(OC(=O)C1CCCCC1)c1c(F)c(F)c(F)c(F)c1F)C1CCCCC1.
What is the InChIKey of [cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate?
The InChIKey is HOOBLFDUADSDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5IO4/c21-13-14(22)16(24)18(17(25)15(13)23)26(29-19(27)11-7-3-1-4-8-11)30-20(28)12-9-5-2-6-10-12/h11-12H,1-10H2.
What are the key properties of [cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate?
[cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate has a molecular weight of 548.29 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexanecarbonyloxy-(2,3,4,5,6-pentafluorophenyl)-λ3-iodanyl] cyclohexanecarboxylate is sourced from PubChem (CID 176845252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).