4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide

C24H21N5O7S2 — CID 137117806

About 4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide

4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide (PubChem CID 137117806) has the molecular formula C24H21N5O7S2 and a molecular weight of 555.59 g/mol. Its IUPAC name is 4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
• PubChem CID: 137117806
• Molecular Formula: C24H21N5O7S2
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.09
• IUPAC Name: 4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
• SMILES: Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4cccc(C)c4)c(O)c3c2N)cc1.O=S(=O)=O
• InChI: InChI=1S/C24H21N5O4S.O3S/c1-14-6-9-17(10-7-14)26-29-23-20(34(31,32)33)13-16-8-11-19(24(30)21(16)22(23)25)28-27-18-5-3-4-15(2)12-18;1-4(2)3/h3-13,30H,25H2,1-2H3,(H,31,32,33);/b28-27+,29-26+
• InChIKey: ZZOXIJSYGXMZLK-ITGFPFMLSA-N
• XLogP: 5.82
• TPSA: 201.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?

The IUPAC name of 4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide (CID 137117806) is 4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide.

What is the SMILES notation for 4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?

The canonical SMILES for 4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide is Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4cccc(C)c4)c(O)c3c2N)cc1.O=S(=O)=O.

What is the InChIKey of 4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?

The InChIKey is ZZOXIJSYGXMZLK-ITGFPFMLSA-N. The full InChI is InChI=1S/C24H21N5O4S.O3S/c1-14-6-9-17(10-7-14)26-29-23-20(34(31,32)33)13-16-8-11-19(24(30)21(16)22(23)25)28-27-18-5-3-4-15(2)12-18;1-4(2)3/h3-13,30H,25H2,1-2H3,(H,31,32,33);/b28-27+,29-26+;.

What are the key properties of 4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?

4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide has a molecular weight of 555.59 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 137117806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).