3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide

C24H27N5O7S2 — CID 160788387

About 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide

3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide (PubChem CID 160788387) has the molecular formula C24H27N5O7S2 and a molecular weight of 561.64 g/mol. Its IUPAC name is 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide
• PubChem CID: 160788387
• Molecular Formula: C24H27N5O7S2
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.14
• IUPAC Name: 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide
• SMILES: Cc1cc(/N=N/c2cc(C)c(/N=N/c3ccccc3)cc2OCCCS(=O)(=O)O)c(C)cc1N.O=S(=O)=O
• InChI: InChI=1S/C24H27N5O4S.O3S/c1-16-13-21(17(2)12-20(16)25)28-29-23-14-18(3)22(27-26-19-8-5-4-6-9-19)15-24(23)33-10-7-11-34(30,31)32;1-4(2)3/h4-6,8-9,12-15H,7,10-11,25H2,1-3H3,(H,30,31,32);/b27-26+,29-28+
• InChIKey: SBMZUIYBVXSUMZ-JEXCGEKGSA-N
• XLogP: 5.68
• TPSA: 190.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide?

The IUPAC name of 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide (CID 160788387) is 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide.

What is the SMILES notation for 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide?

The canonical SMILES for 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide is Cc1cc(/N=N/c2cc(C)c(/N=N/c3ccccc3)cc2OCCCS(=O)(=O)O)c(C)cc1N.O=S(=O)=O.

What is the InChIKey of 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide?

The InChIKey is SBMZUIYBVXSUMZ-JEXCGEKGSA-N. The full InChI is InChI=1S/C24H27N5O4S.O3S/c1-16-13-21(17(2)12-20(16)25)28-29-23-14-18(3)22(27-26-19-8-5-4-6-9-19)15-24(23)33-10-7-11-34(30,31)32;1-4(2)3/h4-6,8-9,12-15H,7,10-11,25H2,1-3H3,(H,30,31,32);/b27-26+,29-28+;.

What are the key properties of 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide?

3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide has a molecular weight of 561.64 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 160788387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).