2,3,5,6-tetraiodoterephthalate

C8I4O4-2 — CID 18993874

IUPAC2,3,5,6-tetraiodoterephthalate
SMILESO=C([O-])c1c(I)c(I)c(C(=O)[O-])c(I)c1I
InChIInChI=1S/C8H2I4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)/p-2
InChIKeyINPWHIBRMNBPDX-UHFFFAOYSA-L
MW667.70 g/mol
LogP0.83
Rot. Bonds2

About 2,3,5,6-tetraiodoterephthalate

2,3,5,6-tetraiodoterephthalate (PubChem CID 18993874) has the molecular formula C8I4O4-2 and a molecular weight of 667.70 g/mol. Its IUPAC name is 2,3,5,6-tetraiodoterephthalate.

Molecular Properties

Compound Name2,3,5,6-tetraiodoterephthalate
PubChem CID18993874
Molecular FormulaC8I4O4-2
Molecular Weight667.70 g/mol
Exact Mass667.60
IUPAC Name2,3,5,6-tetraiodoterephthalate
SMILESO=C([O-])c1c(I)c(I)c(C(=O)[O-])c(I)c1I
InChIInChI=1S/C8H2I4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)/p-2
InChIKeyINPWHIBRMNBPDX-UHFFFAOYSA-L
XLogP0.83
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.70
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6-pentaiodobenzoate
CID 140821752
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 2,3,5,6-tetraiodoterephthalate?
The IUPAC name of 2,3,5,6-tetraiodoterephthalate (CID 18993874) is 2,3,5,6-tetraiodoterephthalate.
What is the SMILES notation for 2,3,5,6-tetraiodoterephthalate?
The canonical SMILES for 2,3,5,6-tetraiodoterephthalate is O=C([O-])c1c(I)c(I)c(C(=O)[O-])c(I)c1I.
What is the InChIKey of 2,3,5,6-tetraiodoterephthalate?
The InChIKey is INPWHIBRMNBPDX-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H2I4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)/p-2.
What are the key properties of 2,3,5,6-tetraiodoterephthalate?
2,3,5,6-tetraiodoterephthalate has a molecular weight of 667.70 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetraiodoterephthalate is sourced from PubChem (CID 18993874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).