2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid

C18H14N2O11S2 — CID 171384792

About 2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid

2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid (PubChem CID 171384792) has the molecular formula C18H14N2O11S2 and a molecular weight of 498.45 g/mol. Its IUPAC name is 2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid
• PubChem CID: 171384792
• Molecular Formula: C18H14N2O11S2
• Molecular Weight: 498.45 g/mol
• Exact Mass: 498.00
• IUPAC Name: 2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid
• SMILES: O=C(O)C(O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1
• InChI: InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-8(2-4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+
• InChIKey: JAHAMOWKJOUIQJ-FMQUCBEESA-N
• XLogP: 2.28
• TPSA: 231.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	6
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 2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid?

The IUPAC name of 2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid (CID 171384792) is 2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid.

What is the SMILES notation for 2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid?

The canonical SMILES for 2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1.

What is the InChIKey of 2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid?

The InChIKey is JAHAMOWKJOUIQJ-FMQUCBEESA-N. The full InChI is InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-8(2-4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+.

What are the key properties of 2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid?

2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid has a molecular weight of 498.45 g/mol, XLogP of 2.28, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 171384792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).