1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid

C21H6Cl6O7 — CID 54206211

About 1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid

1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid (PubChem CID 54206211) has the molecular formula C21H6Cl6O7 and a molecular weight of 582.99 g/mol. Its IUPAC name is 1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid.

Molecular Properties

• Compound Name: 1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
• PubChem CID: 54206211
• Molecular Formula: C21H6Cl6O7
• Molecular Weight: 582.99 g/mol
• Exact Mass: 579.82
• IUPAC Name: 1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
• SMILES: O=C(O)c1c(Cl)c(Cl)c(Cl)c2c1C(=O)OC21c2ccc(O)cc2Oc2c(Cl)c(O)c(Cl)c(Cl)c21
• InChI: InChI=1S/C21H6Cl6O7/c22-11-8(19(30)31)7-9(12(23)14(11)25)21(34-20(7)32)5-2-1-4(28)3-6(5)33-18-10(21)13(24)15(26)17(29)16(18)27/h1-3,28-29H,(H,30,31)
• InChIKey: PSQRHZMWDJNZGS-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.99
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid?

The IUPAC name of 1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid (CID 54206211) is 1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid.

What is the SMILES notation for 1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid?

The canonical SMILES for 1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c2c1C(=O)OC21c2ccc(O)cc2Oc2c(Cl)c(O)c(Cl)c(Cl)c21.

What is the InChIKey of 1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid?

The InChIKey is PSQRHZMWDJNZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H6Cl6O7/c22-11-8(19(30)31)7-9(12(23)14(11)25)21(34-20(7)32)5-2-1-4(28)3-6(5)33-18-10(21)13(24)15(26)17(29)16(18)27/h1-3,28-29H,(H,30,31).

What are the key properties of 1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid?

1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid has a molecular weight of 582.99 g/mol, XLogP of 7.28, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid is sourced from PubChem (CID 54206211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).