4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid

C20H14N2O11S3 — CID 4147930

About 4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid

4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 4147930) has the molecular formula C20H14N2O11S3 and a molecular weight of 554.54 g/mol. Its IUPAC name is 4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 4147930
• Molecular Formula: C20H14N2O11S3
• Molecular Weight: 554.54 g/mol
• Exact Mass: 553.98
• IUPAC Name: 4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C20H14N2O11S3/c23-15-9-11(34(25,26)27)7-10-8-17(36(31,32)33)19(20(24)18(10)15)22-21-14-5-6-16(35(28,29)30)13-4-2-1-3-12(13)14/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)/b22-21+
• InChIKey: XRBNWBONDUAVJJ-QURGRASLSA-N
• XLogP: 3.56
• TPSA: 228.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid (CID 4147930) is 4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(S(=O)(=O)O)cc2c1.

What is the InChIKey of 4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is XRBNWBONDUAVJJ-QURGRASLSA-N. The full InChI is InChI=1S/C20H14N2O11S3/c23-15-9-11(34(25,26)27)7-10-8-17(36(31,32)33)19(20(24)18(10)15)22-21-14-5-6-16(35(28,29)30)13-4-2-1-3-12(13)14/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)/b22-21+.

What are the key properties of 4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid?

4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 554.54 g/mol, XLogP of 3.56, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 4147930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).