3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid

C55H25F30I5O30 — CID 139090564

IUPAC3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid
SMILESO=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1
InChIInChI=1S/5C11H5F6IO6/c5*12-10(13,14)8(21)23-18(24-9(22)11(15,16)17)6-3-1-2-5(4-6)7(19)20/h5*1-4H,(H,19,20)
InChIKeyULUKLRMEINMARD-UHFFFAOYSA-N
MW2370.24 g/mol
LogP15.51
Rot. Bonds20

About 3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid

3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid (PubChem CID 139090564) has the molecular formula C55H25F30I5O30 and a molecular weight of 2370.24 g/mol. Its IUPAC name is 3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid.

Molecular Properties

Compound Name3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid
PubChem CID139090564
Molecular FormulaC55H25F30I5O30
Molecular Weight2370.24 g/mol
Exact Mass2369.52
IUPAC Name3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid
SMILESO=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1
InChIInChI=1S/5C11H5F6IO6/c5*12-10(13,14)8(21)23-18(24-9(22)11(15,16)17)6-3-1-2-5(4-6)7(19)20/h5*1-4H,(H,19,20)
InChIKeyULUKLRMEINMARD-UHFFFAOYSA-N
XLogP15.51
TPSA449.50 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002370.24
LogP ≤ 515.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 2-iodo-, diphenylsilylene ester
CID 3075959
2,2'-(Diphenylsilanediyl)bis(4-iodobenzoic acid)
CID 3075960
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CID 3075970
Titan-tetrabenzoat
CID 18781418
Zirconium 1,4-dicarboxybenzene MOF (UiO-66)
CID 162533375
Bis(benzoyloxy)(triphenyl)-lambda~5~-stibane
CID 16685126
Tetra-p-tolylantimony pentafluorobenzoate
CID 16711050
Triphenylantimony bis(pentafluorobenzoate)
CID 16716722
Tetraphenylantimony pentafluorobenzoate
CID 16716725
Tetra(p-tolyl)antimony 3,4,5-trifluorobenzoate
CID 16716727
Tris(4-fluorophenyl)antimony dibenzoate
CID 129770095
Tris(4-fluorophenyl)antimony bis(pentafluorobenzoate)
CID 133083534

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid?
The IUPAC name of 3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid (CID 139090564) is 3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid.
What is the SMILES notation for 3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid?
The canonical SMILES for 3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid is O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.O=C(O)c1cccc(I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c1.
What is the InChIKey of 3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid?
The InChIKey is ULUKLRMEINMARD-UHFFFAOYSA-N. The full InChI is InChI=1S/5C11H5F6IO6/c5*12-10(13,14)8(21)23-18(24-9(22)11(15,16)17)6-3-1-2-5(4-6)7(19)20/h5*1-4H,(H,19,20).
What are the key properties of 3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid?
3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid has a molecular weight of 2370.24 g/mol, XLogP of 15.51, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(2,2,2-trifluoroacetyl)oxy]-λ3-iodanyl]benzoic acid is sourced from PubChem (CID 139090564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).