5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid

C24H16N4O14S3 — CID 136640610

About 5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid

5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid (PubChem CID 136640610) has the molecular formula C24H16N4O14S3 and a molecular weight of 680.61 g/mol. Its IUPAC name is 5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
• PubChem CID: 136640610
• Molecular Formula: C24H16N4O14S3
• Molecular Weight: 680.61 g/mol
• Exact Mass: 679.98
• IUPAC Name: 5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
• SMILES: O=C(O)c1ccc(S(=O)(=O)O)cc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c(C(=O)O)c1
• InChI: InChI=1S/C24H16N4O14S3/c29-22-15-4-2-13(43(34,35)36)7-11(15)8-20(45(40,41)42)21(22)28-26-18-6-1-12(9-17(18)24(32)33)25-27-19-10-14(44(37,38)39)3-5-16(19)23(30)31/h1-10,29H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b27-25+,28-26+
• InChIKey: KXMIJPBVLYXCJX-NBHCHVEOSA-N
• XLogP: 4.51
• TPSA: 307.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid?

The IUPAC name of 5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid (CID 136640610) is 5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid.

What is the SMILES notation for 5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid?

The canonical SMILES for 5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)O)cc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c(C(=O)O)c1.

What is the InChIKey of 5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid?

The InChIKey is KXMIJPBVLYXCJX-NBHCHVEOSA-N. The full InChI is InChI=1S/C24H16N4O14S3/c29-22-15-4-2-13(43(34,35)36)7-11(15)8-20(45(40,41)42)21(22)28-26-18-6-1-12(9-17(18)24(32)33)25-27-19-10-14(44(37,38)39)3-5-16(19)23(30)31/h1-10,29H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b27-25+,28-26+.

What are the key properties of 5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid?

5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid has a molecular weight of 680.61 g/mol, XLogP of 4.51, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid is sourced from PubChem (CID 136640610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).