2,3,4,5,6-pentaiodobenzoate

C7I5O2- — CID 140821752

IUPAC2,3,4,5,6-pentaiodobenzoate
SMILESO=C([O-])c1c(I)c(I)c(I)c(I)c1I
InChIInChI=1S/C7HI5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)/p-1
InChIKeyLNLWJOZRHQPFML-UHFFFAOYSA-M
MW750.59 g/mol
LogP3.07
Rot. Bonds1

About 2,3,4,5,6-pentaiodobenzoate

2,3,4,5,6-pentaiodobenzoate (PubChem CID 140821752) has the molecular formula C7I5O2- and a molecular weight of 750.59 g/mol. Its IUPAC name is 2,3,4,5,6-pentaiodobenzoate.

Molecular Properties

Compound Name2,3,4,5,6-pentaiodobenzoate
PubChem CID140821752
Molecular FormulaC7I5O2-
Molecular Weight750.59 g/mol
Exact Mass750.51
IUPAC Name2,3,4,5,6-pentaiodobenzoate
SMILESO=C([O-])c1c(I)c(I)c(I)c(I)c1I
InChIInChI=1S/C7HI5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)/p-1
InChIKeyLNLWJOZRHQPFML-UHFFFAOYSA-M
XLogP3.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.59
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2,3,5,6-tetraiodoterephthalate
CID 18993874
disodium;3,4,5,6-tetraiodophthalate
CID 21150477
3,5-diamino-2,4,6-triiodobenzoate
CID 18783410
sodium 3,5-diamino-2,4,6-triiodobenzoate
CID 23703915
potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 168867628
sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
CID 25102448
bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)
CID 160653230
calcium 3,4,5,6-tetrachlorophthalate
CID 22119341
hexapotassium;2,3,4,5,6-pentakis(carboxylatoformyl)benzoate
CID 173436276
magnesium bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate)
CID 57375686
3-acetamido-2,4,6-triiodobenzoate
CID 4611060
sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
CID 23695979

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentaiodobenzoate?
The IUPAC name of 2,3,4,5,6-pentaiodobenzoate (CID 140821752) is 2,3,4,5,6-pentaiodobenzoate.
What is the SMILES notation for 2,3,4,5,6-pentaiodobenzoate?
The canonical SMILES for 2,3,4,5,6-pentaiodobenzoate is O=C([O-])c1c(I)c(I)c(I)c(I)c1I.
What is the InChIKey of 2,3,4,5,6-pentaiodobenzoate?
The InChIKey is LNLWJOZRHQPFML-UHFFFAOYSA-M. The full InChI is InChI=1S/C7HI5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)/p-1.
What are the key properties of 2,3,4,5,6-pentaiodobenzoate?
2,3,4,5,6-pentaiodobenzoate has a molecular weight of 750.59 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentaiodobenzoate is sourced from PubChem (CID 140821752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).