trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate

C16H9N2Na3O12S3 — CID 102060012

About trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate

trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate (PubChem CID 102060012) has the molecular formula C16H9N2Na3O12S3 and a molecular weight of 586.42 g/mol. Its IUPAC name is trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate.

Molecular Properties

• Compound Name: trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
• PubChem CID: 102060012
• Molecular Formula: C16H9N2Na3O12S3
• Molecular Weight: 586.42 g/mol
• Exact Mass: 585.90
• IUPAC Name: trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
• SMILES: O=S(=O)(O)c1ccc([O-])c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H12N2O12S3.3Na/c19-11-2-1-8(31(22,23)24)5-10(11)17-18-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-12(20)14(7)16(15)21;;;/h1-6,19-21H,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3/b18-17+
• InChIKey: XHCCWBJFZUXJBV-GLCFPVLVSA-K
• XLogP: -8.77
• TPSA: 257.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.42
LogP ≤ 5	-8.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate?

The IUPAC name of trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate (CID 102060012) is trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate.

What is the SMILES notation for trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate?

The canonical SMILES for trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate is O=S(=O)(O)c1ccc([O-])c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate?

The InChIKey is XHCCWBJFZUXJBV-GLCFPVLVSA-K. The full InChI is InChI=1S/C16H12N2O12S3.3Na/c19-11-2-1-8(31(22,23)24)5-10(11)17-18-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-12(20)14(7)16(15)21;;;/h1-6,19-21H,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3/b18-17+;;;.

What are the key properties of trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate?

trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate has a molecular weight of 586.42 g/mol, XLogP of -8.77, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate is sourced from PubChem (CID 102060012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).