2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate

C21H12F4I3O6- — CID 140821736

IUPAC2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate
SMILESO=C(OC1CCC(C(=O)Oc2c(F)c(F)c(C(=O)[O-])c(F)c2F)CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C21H13F4I3O6/c22-13-12(19(29)30)14(23)16(25)18(15(13)24)34-20(31)7-1-3-9(4-2-7)33-21(32)10-5-8(26)6-11(27)17(10)28/h5-7,9H,1-4H2,(H,29,30)/p-1
InChIKeyCFBXCEFUFOUTAH-UHFFFAOYSA-M
MW817.02 g/mol
LogP4.74
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate

2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate (PubChem CID 140821736) has the molecular formula C21H12F4I3O6- and a molecular weight of 817.02 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate
PubChem CID140821736
Molecular FormulaC21H12F4I3O6-
Molecular Weight817.02 g/mol
Exact Mass816.77
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate
SMILESO=C(OC1CCC(C(=O)Oc2c(F)c(F)c(C(=O)[O-])c(F)c2F)CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C21H13F4I3O6/c22-13-12(19(29)30)14(23)16(25)18(15(13)24)34-20(31)7-1-3-9(4-2-7)33-21(32)10-5-8(26)6-11(27)17(10)28/h5-7,9H,1-4H2,(H,29,30)/p-1
InChIKeyCFBXCEFUFOUTAH-UHFFFAOYSA-M
XLogP4.74
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.02
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate (CID 140821736) is 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate is O=C(OC1CCC(C(=O)Oc2c(F)c(F)c(C(=O)[O-])c(F)c2F)CC1)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate?
The InChIKey is CFBXCEFUFOUTAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H13F4I3O6/c22-13-12(19(29)30)14(23)16(25)18(15(13)24)34-20(31)7-1-3-9(4-2-7)33-21(32)10-5-8(26)6-11(27)17(10)28/h5-7,9H,1-4H2,(H,29,30)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate?
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate has a molecular weight of 817.02 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate is sourced from PubChem (CID 140821736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).