3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine

C21H13FeNO6S — CID 176541565

IUPAC3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.ON=C=S.[Fe]
InChIInChI=1S/C20H12O5.CHNOS.Fe/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;3-2-1-4;/h1-10,21-22H;3H;
InChIKeyFFWYSNOXJPAWFL-UHFFFAOYSA-N
MW463.25 g/mol
LogP4.14
Rot. Bonds

About 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine (PubChem CID 176541565) has the molecular formula C21H13FeNO6S and a molecular weight of 463.25 g/mol. Its IUPAC name is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine.

Molecular Properties

Compound Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine
PubChem CID176541565
Molecular FormulaC21H13FeNO6S
Molecular Weight463.25 g/mol
Exact Mass462.98
IUPAC Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.ON=C=S.[Fe]
InChIInChI=1S/C20H12O5.CHNOS.Fe/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;3-2-1-4;/h1-10,21-22H;3H;
InChIKeyFFWYSNOXJPAWFL-UHFFFAOYSA-N
XLogP4.14
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.25
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine?
The IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine (CID 176541565) is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine.
What is the SMILES notation for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine?
The canonical SMILES for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.ON=C=S.[Fe].
What is the InChIKey of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine?
The InChIKey is FFWYSNOXJPAWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5.CHNOS.Fe/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;3-2-1-4;/h1-10,21-22H;3H;.
What are the key properties of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine?
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine has a molecular weight of 463.25 g/mol, XLogP of 4.14, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine is sourced from PubChem (CID 176541565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).