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

C20H14N2O9S3 — CID 175326854

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

7-hydroxy-8-[(4-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 175326854) has the molecular formula C20H14N2O9S3 and a molecular weight of 522.54 g/mol. Its IUPAC name is 7-hydroxy-8-[(4-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-hydroxy-8-[(4-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
• PubChem CID: 175326854
• Molecular Formula: C20H14N2O9S3
• Molecular Weight: 522.54 g/mol
• Exact Mass: 521.99
• IUPAC Name: 7-hydroxy-8-[(4-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
• SMILES: O=S(O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c2ccccc12
• InChI: InChI=1S/C20H14N2O9S3/c23-16-7-5-11-9-12(33(26,27)28)10-18(34(29,30)31)19(11)20(16)22-21-15-6-8-17(32(24)25)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25)(H,26,27,28)(H,29,30,31)/b22-21+
• InChIKey: IPCAABVBNZZUKY-QURGRASLSA-N
• XLogP: 4.19
• TPSA: 190.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-hydroxy-8-[(4-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid (CID 175326854) is 7-hydroxy-8-[(4-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.

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

The canonical SMILES for 7-hydroxy-8-[(4-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid is O=S(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-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid?

The InChIKey is IPCAABVBNZZUKY-QURGRASLSA-N. The full InChI is InChI=1S/C20H14N2O9S3/c23-16-7-5-11-9-12(33(26,27)28)10-18(34(29,30)31)19(11)20(16)22-21-15-6-8-17(32(24)25)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25)(H,26,27,28)(H,29,30,31)/b22-21+.

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

7-hydroxy-8-[(4-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 522.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-8-[(4-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 175326854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).