disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C26H18N4Na2O8S2 — CID 517203

About disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 517203) has the molecular formula C26H18N4Na2O8S2 and a molecular weight of 624.56 g/mol. Its IUPAC name is disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• PubChem CID: 517203
• Molecular Formula: C26H18N4Na2O8S2
• Molecular Weight: 624.56 g/mol
• Exact Mass: 624.04
• IUPAC Name: disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• SMILES: O=S(=O)([O-])c1cc(/N=N/c2ccc(O)cc2)ccc1C=Cc1ccc(/N=N/c2ccc(O)cc2)cc1S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C26H20N4O8S2.2Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b2-1?,29-27+,30-28+
• InChIKey: YLDIUICHQPKMNH-VFWSGODESA-L
• XLogP: -0.08
• TPSA: 204.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	2
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 disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The IUPAC name of disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 517203) is disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

What is the SMILES notation for disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The canonical SMILES for disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1cc(/N=N/c2ccc(O)cc2)ccc1C=Cc1ccc(/N=N/c2ccc(O)cc2)cc1S(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The InChIKey is YLDIUICHQPKMNH-VFWSGODESA-L. The full InChI is InChI=1S/C26H20N4O8S2.2Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b2-1?,29-27+,30-28+;;.

What are the key properties of disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 624.56 g/mol, XLogP of -0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 517203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).