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

C20H2Cl4I4NaO5- — CID 86346652

IUPACsodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C1OC2(c3cc(I)c([O-])c(I)c3Oc3c2cc(I)c([O-])c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+]
InChIInChI=1S/C20H4Cl4I4O5.Na/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28;/h1-2,29-30H;/q;+1/p-2
InChIKeyZYEKMOLRPOIBPB-UHFFFAOYSA-L
MW994.65 g/mol
LogP4.44
Rot. Bonds

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

sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (PubChem CID 86346652) has the molecular formula C20H2Cl4I4NaO5- and a molecular weight of 994.65 g/mol. Its IUPAC name is sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.

Molecular Properties

Compound Namesodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
PubChem CID86346652
Molecular FormulaC20H2Cl4I4NaO5-
Molecular Weight994.65 g/mol
Exact Mass992.47
IUPAC Namesodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C1OC2(c3cc(I)c([O-])c(I)c3Oc3c2cc(I)c([O-])c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+]
InChIInChI=1S/C20H4Cl4I4O5.Na/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28;/h1-2,29-30H;/q;+1/p-2
InChIKeyZYEKMOLRPOIBPB-UHFFFAOYSA-L
XLogP4.44
TPSA81.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500994.65
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The IUPAC name of sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CID 86346652) is sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.
What is the SMILES notation for sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The canonical SMILES for sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is O=C1OC2(c3cc(I)c([O-])c(I)c3Oc3c2cc(I)c([O-])c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+].
What is the InChIKey of sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The InChIKey is ZYEKMOLRPOIBPB-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H4Cl4I4O5.Na/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28;/h1-2,29-30H;/q;+1/p-2.
What are the key properties of sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate has a molecular weight of 994.65 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is sourced from PubChem (CID 86346652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).