4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid

C23H24N4O6S — CID 92953866

About 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid

4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid (PubChem CID 92953866) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 92953866
• Molecular Formula: C23H24N4O6S
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.14
• IUPAC Name: 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid
• SMILES: COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=N/c1ccc(OC[C@@H](C)O)cc1
• InChI: InChI=1S/C23H24N4O6S/c1-15-12-22(27-25-17-4-8-19(9-5-17)33-14-16(2)28)23(32-3)13-21(15)26-24-18-6-10-20(11-7-18)34(29,30)31/h4-13,16,28H,14H2,1-3H3,(H,29,30,31)/b26-24+,27-25+/t16-/m1/s1
• InChIKey: BDLKFKSMAZMXGH-LFCJIFMFSA-N
• XLogP: 5.84
• TPSA: 142.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid (CID 92953866) is 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=N/c1ccc(OC[C@@H](C)O)cc1.

What is the InChIKey of 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid?

The InChIKey is BDLKFKSMAZMXGH-LFCJIFMFSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-15-12-22(27-25-17-4-8-19(9-5-17)33-14-16(2)28)23(32-3)13-21(15)26-24-18-6-10-20(11-7-18)34(29,30)31/h4-13,16,28H,14H2,1-3H3,(H,29,30,31)/b26-24+,27-25+/t16-/m1/s1.

What are the key properties of 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid?

4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 484.53 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 92953866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).