4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid

C14H15N3O3S — CID 11141275

IUPAC4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1N
InChIInChI=1S/C14H15N3O3S/c1-9-8-14(10(2)7-13(9)15)17-16-11-3-5-12(6-4-11)21(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)/b17-16+
InChIKeyQSNWRPXZRGBBTQ-WUKNDPDISA-N
MW305.36 g/mol
LogP3.55
Rot. Bonds3

About 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid

4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid (PubChem CID 11141275) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid
PubChem CID11141275
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1N
InChIInChI=1S/C14H15N3O3S/c1-9-8-14(10(2)7-13(9)15)17-16-11-3-5-12(6-4-11)21(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)/b17-16+
InChIKeyQSNWRPXZRGBBTQ-WUKNDPDISA-N
XLogP3.55
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid (CID 11141275) is 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid is Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1N.
What is the InChIKey of 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid?
The InChIKey is QSNWRPXZRGBBTQ-WUKNDPDISA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9-8-14(10(2)7-13(9)15)17-16-11-3-5-12(6-4-11)21(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)/b17-16+.
What are the key properties of 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid?
4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid has a molecular weight of 305.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2,5-dimethylphenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 11141275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).