4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid

C20H14N2O13S4 — CID 136866266

About 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid

4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136866266) has the molecular formula C20H14N2O13S4 and a molecular weight of 618.60 g/mol. Its IUPAC name is 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 136866266
• Molecular Formula: C20H14N2O13S4
• Molecular Weight: 618.60 g/mol
• Exact Mass: 617.94
• IUPAC Name: 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(/N=N/c3c(O)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)ccc2c1
• InChI: InChI=1S/C20H14N2O13S4/c23-20-18(39(33,34)35)7-11-6-13(36(24,25)26)3-4-15(11)19(20)22-21-12-2-1-10-5-14(37(27,28)29)9-17(16(10)8-12)38(30,31)32/h1-9,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)/b22-21+
• InChIKey: AKWRHZJNANMOMF-QURGRASLSA-N
• XLogP: 3.10
• TPSA: 262.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.60
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid (CID 136866266) is 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(/N=N/c3c(O)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)ccc2c1.

What is the InChIKey of 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is AKWRHZJNANMOMF-QURGRASLSA-N. The full InChI is InChI=1S/C20H14N2O13S4/c23-20-18(39(33,34)35)7-11-6-13(36(24,25)26)3-4-15(11)19(20)22-21-12-2-1-10-5-14(37(27,28)29)9-17(16(10)8-12)38(30,31)32/h1-9,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)/b22-21+.

What are the key properties of 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?

4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 618.60 g/mol, XLogP of 3.10, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136866266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).