7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid

C21H16N2O9S3 — CID 136508592

About 7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid

7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 136508592) has the molecular formula C21H16N2O9S3 and a molecular weight of 536.57 g/mol. Its IUPAC name is 7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
• PubChem CID: 136508592
• Molecular Formula: C21H16N2O9S3
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.00
• IUPAC Name: 7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
• SMILES: CS(=O)(=O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c2ccccc12
• InChI: InChI=1S/C21H16N2O9S3/c1-33(25,26)18-9-7-16(14-4-2-3-5-15(14)18)22-23-21-17(24)8-6-12-10-13(34(27,28)29)11-19(20(12)21)35(30,31)32/h2-11,24H,1H3,(H,27,28,29)(H,30,31,32)/b23-22+
• InChIKey: FDKJEAXLXWYSFW-GHVJWSGMSA-N
• XLogP: 4.01
• TPSA: 187.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid?

The IUPAC name of 7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid (CID 136508592) is 7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid is CS(=O)(=O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c2ccccc12.

What is the InChIKey of 7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid?

The InChIKey is FDKJEAXLXWYSFW-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H16N2O9S3/c1-33(25,26)18-9-7-16(14-4-2-3-5-15(14)18)22-23-21-17(24)8-6-12-10-13(34(27,28)29)11-19(20(12)21)35(30,31)32/h2-11,24H,1H3,(H,27,28,29)(H,30,31,32)/b23-22+.

What are the key properties of 7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid?

7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 536.57 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 136508592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).