2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid

C26H23FN8O9S3 — CID 91000261

About 2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid

2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 91000261) has the molecular formula C26H23FN8O9S3 and a molecular weight of 706.72 g/mol. Its IUPAC name is 2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid
• PubChem CID: 91000261
• Molecular Formula: C26H23FN8O9S3
• Molecular Weight: 706.72 g/mol
• Exact Mass: 706.07
• IUPAC Name: 2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid
• SMILES: Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c(/N=N/c3c(N)c(/N=N/c4ccc(C)cc4S(=O)(=O)O)cc(S(=O)(=O)O)c3N)cc2F)cc1
• InChI: InChI=1S/C26H23FN8O9S3/c1-13-3-6-15(7-4-13)30-32-18-11-22(46(39,40)41)19(10-16(18)27)33-35-26-24(28)20(12-23(25(26)29)47(42,43)44)34-31-17-8-5-14(2)9-21(17)45(36,37)38/h3-12H,28-29H2,1-2H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/b32-30+,34-31+,35-33+
• InChIKey: SJFNPOWIQBBSKD-JYZMYSRCSA-N
• XLogP: 6.59
• TPSA: 289.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.72
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid?

The IUPAC name of 2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid (CID 91000261) is 2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid?

The canonical SMILES for 2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid is Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c(/N=N/c3c(N)c(/N=N/c4ccc(C)cc4S(=O)(=O)O)cc(S(=O)(=O)O)c3N)cc2F)cc1.

What is the InChIKey of 2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid?

The InChIKey is SJFNPOWIQBBSKD-JYZMYSRCSA-N. The full InChI is InChI=1S/C26H23FN8O9S3/c1-13-3-6-15(7-4-13)30-32-18-11-22(46(39,40)41)19(10-16(18)27)33-35-26-24(28)20(12-23(25(26)29)47(42,43)44)34-31-17-8-5-14(2)9-21(17)45(36,37)38/h3-12H,28-29H2,1-2H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/b32-30+,34-31+,35-33+.

What are the key properties of 2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid?

2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 706.72 g/mol, XLogP of 6.59, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 91000261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).