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

C20H7Cl4NaO5 — CID 23674722

IUPACsodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate
SMILESO=C1OC2(c3ccc([O-])cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+]
InChIInChI=1S/C20H8Cl4O5.Na/c21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)20;/h1-6,25-26H;/q;+1/p-1
InChIKeyQWNSGMNGFVECKH-UHFFFAOYSA-M
MW492.07 g/mol
LogP2.65
Rot. Bonds

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

sodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate (PubChem CID 23674722) has the molecular formula C20H7Cl4NaO5 and a molecular weight of 492.07 g/mol. Its IUPAC name is sodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate.

Molecular Properties

Compound Namesodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate
PubChem CID23674722
Molecular FormulaC20H7Cl4NaO5
Molecular Weight492.07 g/mol
Exact Mass489.89
IUPAC Namesodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate
SMILESO=C1OC2(c3ccc([O-])cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+]
InChIInChI=1S/C20H8Cl4O5.Na/c21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)20;/h1-6,25-26H;/q;+1/p-1
InChIKeyQWNSGMNGFVECKH-UHFFFAOYSA-M
XLogP2.65
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.07
LogP ≤ 52.65
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate?
The IUPAC name of sodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate (CID 23674722) is sodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate.
What is the SMILES notation for sodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate?
The canonical SMILES for sodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate is O=C1OC2(c3ccc([O-])cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na+].
What is the InChIKey of sodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate?
The InChIKey is QWNSGMNGFVECKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H8Cl4O5.Na/c21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)20;/h1-6,25-26H;/q;+1/p-1.
What are the key properties of sodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate?
sodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate has a molecular weight of 492.07 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,5,6,7-tetrachloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate is sourced from PubChem (CID 23674722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).