bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+)

C34H26Cl2CoN8O8S2- — CID 164940728

About bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+)

bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+) (PubChem CID 164940728) has the molecular formula C34H26Cl2CoN8O8S2- and a molecular weight of 868.60 g/mol. Its IUPAC name is bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+).

Molecular Properties

• Compound Name: bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+)
• PubChem CID: 164940728
• Molecular Formula: C34H26Cl2CoN8O8S2-
• Molecular Weight: 868.60 g/mol
• Exact Mass: 867.00
• IUPAC Name: bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+)
• SMILES: Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1/N=N/c1cc(S(C)(=O)=O)ccc1[O-].Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1/N=N/c1cc(S(C)(=O)=O)ccc1[O-].[Co+3]
• InChI: InChI=1S/2C17H15ClN4O4S.Co/c2*1-10-16(17(24)22(21-10)12-5-3-4-11(18)8-12)20-19-14-9-13(27(2,25)26)6-7-15(14)23;/h2*3-9H,1-2H3,(H2,19,20,21,23,24);/q;;+3/p-4
• InChIKey: PMSWAOWTUKPMTH-UHFFFAOYSA-J
• XLogP: 5.30
• TPSA: 236.04 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+)?

The IUPAC name of bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+) (CID 164940728) is bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+).

What is the SMILES notation for bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+)?

The canonical SMILES for bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+) is Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1/N=N/c1cc(S(C)(=O)=O)ccc1[O-].Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1/N=N/c1cc(S(C)(=O)=O)ccc1[O-].[Co+3].

What is the InChIKey of bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+)?

The InChIKey is PMSWAOWTUKPMTH-UHFFFAOYSA-J. The full InChI is InChI=1S/2C17H15ClN4O4S.Co/c2*1-10-16(17(24)22(21-10)12-5-3-4-11(18)8-12)20-19-14-9-13(27(2,25)26)6-7-15(14)23;/h2*3-9H,1-2H3,(H2,19,20,21,23,24);/q;;+3/p-4.

What are the key properties of bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+)?

bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+) has a molecular weight of 868.60 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+) is sourced from PubChem (CID 164940728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).