3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C22H15BrN4O14S4 — CID 136806516

About 3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136806516) has the molecular formula C22H15BrN4O14S4 and a molecular weight of 767.55 g/mol. Its IUPAC name is 3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 136806516
• Molecular Formula: C22H15BrN4O14S4
• Molecular Weight: 767.55 g/mol
• Exact Mass: 765.87
• IUPAC Name: 3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: O=S(=O)(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Br)cc3S(=O)(=O)O)c(O)c2c1O
• InChI: InChI=1S/C22H15BrN4O14S4/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)/b26-24+,27-25+
• InChIKey: ZQRMMHOJIBAYHC-OWUYFMIJSA-N
• XLogP: 4.83
• TPSA: 307.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.55
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 136806516) is 3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Br)cc3S(=O)(=O)O)c(O)c2c1O.

What is the InChIKey of 3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is ZQRMMHOJIBAYHC-OWUYFMIJSA-N. The full InChI is InChI=1S/C22H15BrN4O14S4/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)/b26-24+,27-25+.

What are the key properties of 3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 767.55 g/mol, XLogP of 4.83, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136806516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).