Bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron

C₃₂H₂₉CoN₈O₁₀S₂- — CID 156592327

About Bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron

Bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron (PubChem CID 156592327) has the molecular formula C₃₂H₂₉CoN₈O₁₀S₂- and a molecular weight of 808.70 g/mol. Its IUPAC name is bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron.

Molecular Properties

• Compound Name: Bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron
• PubChem CID: 156592327
• Molecular Formula: C₃₂H₂₉CoN₈O₁₀S₂-
• Molecular Weight: 808.70 g/mol
• Exact Mass: 808.08
• IUPAC Name: bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron
• SMILES: CC(=O)C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])=C(\[O-])Nc1ccccc1.CC(=O)C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])=C(\[O-])Nc1ccccc1.[Co+2].[H+]
• InChI: InChI=1S/2C16H16N4O5S.Co/c2*1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22;/h2*2-9,18,22-23H,1H3,(H2,17,24,25);/q;;+2/p-3/b2*16-15+,20-19+
• InChIKey: HJXTWGYNFHYOPA-ISDJYZQASA-K
• XLogP: 1.55
• TPSA: 320.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.70
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron?

The IUPAC name of Bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron (CID 156592327) is bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron.

What is the SMILES notation for Bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron?

The canonical SMILES for Bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron is CC(=O)C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])=C(\[O-])Nc1ccccc1.CC(=O)C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])=C(\[O-])Nc1ccccc1.[Co+2].[H+].

What is the InChIKey of Bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron?

The InChIKey is HJXTWGYNFHYOPA-ISDJYZQASA-K. The full InChI is InChI=1S/2C16H16N4O5S.Co/c2*1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22;/h2*2-9,18,22-23H,1H3,(H2,17,24,25);/q;;+2/p-3/b2*16-15+,20-19+;.

What are the key properties of Bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron?

Bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron has a molecular weight of 808.70 g/mol, XLogP of 1.55, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron is sourced from PubChem (CID 156592327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156592327 — identifiers, structure, computed properties (public domain)

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