disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate

C20H6I4Na2O5 — CID 12961638

IUPACdisodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C1OC2(c3ccccc31)c1cc(I)c([O-])c(I)c1Oc1c2cc(I)c([O-])c1I.[Na+].[Na+]
InChIInChI=1S/C20H8I4O5.2Na/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h1-6,25-26H;;/q;2*+1/p-2
InChIKeyRAGZEDHHTPQLAI-UHFFFAOYSA-L
MW879.86 g/mol
LogP-1.17
Rot. Bonds

About disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate

disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (PubChem CID 12961638) has the molecular formula C20H6I4Na2O5 and a molecular weight of 879.86 g/mol. Its IUPAC name is disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.

Molecular Properties

Compound Namedisodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
PubChem CID12961638
Molecular FormulaC20H6I4Na2O5
Molecular Weight879.86 g/mol
Exact Mass879.62
IUPAC Namedisodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C1OC2(c3ccccc31)c1cc(I)c([O-])c(I)c1Oc1c2cc(I)c([O-])c1I.[Na+].[Na+]
InChIInChI=1S/C20H8I4O5.2Na/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h1-6,25-26H;;/q;2*+1/p-2
InChIKeyRAGZEDHHTPQLAI-UHFFFAOYSA-L
XLogP-1.17
TPSA81.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500879.86
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The IUPAC name of disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CID 12961638) is disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.
What is the SMILES notation for disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The canonical SMILES for disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is O=C1OC2(c3ccccc31)c1cc(I)c([O-])c(I)c1Oc1c2cc(I)c([O-])c1I.[Na+].[Na+].
What is the InChIKey of disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The InChIKey is RAGZEDHHTPQLAI-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H8I4O5.2Na/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h1-6,25-26H;;/q;2*+1/p-2.
What are the key properties of disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate has a molecular weight of 879.86 g/mol, XLogP of -1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is sourced from PubChem (CID 12961638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).