5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C26H20N4O10S2 — CID 135422240

About 5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 135422240) has the molecular formula C26H20N4O10S2 and a molecular weight of 612.60 g/mol. Its IUPAC name is 5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 135422240
• Molecular Formula: C26H20N4O10S2
• Molecular Weight: 612.60 g/mol
• Exact Mass: 612.06
• IUPAC Name: 5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1cc(/N=N/c2ccc(O)cc2O)ccc1/C=C/c1ccc(/N=N/c2ccc(O)cc2O)cc1S(=O)(=O)O
• InChI: InChI=1S/C26H20N4O10S2/c31-19-7-9-21(23(33)13-19)29-27-17-5-3-15(25(11-17)41(35,36)37)1-2-16-4-6-18(12-26(16)42(38,39)40)28-30-22-10-8-20(32)14-24(22)34/h1-14,31-34H,(H,35,36,37)(H,38,39,40)/b2-1+,29-27+,30-28+
• InChIKey: GLVLQKSQNZQNGF-YGCIHOFZSA-N
• XLogP: 6.00
• TPSA: 239.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	612.60
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 135422240) is 5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(/N=N/c2ccc(O)cc2O)ccc1/C=C/c1ccc(/N=N/c2ccc(O)cc2O)cc1S(=O)(=O)O.

What is the InChIKey of 5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is GLVLQKSQNZQNGF-YGCIHOFZSA-N. The full InChI is InChI=1S/C26H20N4O10S2/c31-19-7-9-21(23(33)13-19)29-27-17-5-3-15(25(11-17)41(35,36)37)1-2-16-4-6-18(12-26(16)42(38,39)40)28-30-22-10-8-20(32)14-24(22)34/h1-14,31-34H,(H,35,36,37)(H,38,39,40)/b2-1+,29-27+,30-28+.

What are the key properties of 5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 612.60 g/mol, XLogP of 6.00, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 135422240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).