4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid

C12H9Cl2N3O3S — CID 134929889

IUPAC4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid
SMILESNc1ccc(/N=N/c2cc(Cl)c(S(=O)(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C12H9Cl2N3O3S/c13-10-5-9(6-11(14)12(10)21(18,19)20)17-16-8-3-1-7(15)2-4-8/h1-6H,15H2,(H,18,19,20)/b17-16+
InChIKeyRLTRJMFRBXUPJV-WUKNDPDISA-N
MW346.20 g/mol
LogP4.24
Rot. Bonds3

About 4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid

4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid (PubChem CID 134929889) has the molecular formula C12H9Cl2N3O3S and a molecular weight of 346.20 g/mol. Its IUPAC name is 4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid
PubChem CID134929889
Molecular FormulaC12H9Cl2N3O3S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid
SMILESNc1ccc(/N=N/c2cc(Cl)c(S(=O)(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C12H9Cl2N3O3S/c13-10-5-9(6-11(14)12(10)21(18,19)20)17-16-8-3-1-7(15)2-4-8/h1-6H,15H2,(H,18,19,20)/b17-16+
InChIKeyRLTRJMFRBXUPJV-WUKNDPDISA-N
XLogP4.24
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', '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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Related Compounds

4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid
CID 88757229
4-[(3-chloro-4-methylphenyl)diazenyl]aniline
CID 118893788
4-[(2,4-dichlorophenyl)diazenyl]aniline
CID 23338727
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
CID 170853974
CID 170853974
4-[[4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]aniline
CID 71332869
N-acetyl-N-[4-[(4-aminophenyl)diazenyl]-2,6-dimethylphenyl]acetamide
CID 88816516
2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 160978939
sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 91666501
3,5-diamino-2,6-dihydroxybenzenesulfonic acid
CID 141402646
4-aminobenzenesulfonic acid;copper
CID 174792931
7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136700319

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid?
The IUPAC name of 4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid (CID 134929889) is 4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid.
What is the SMILES notation for 4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid?
The canonical SMILES for 4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid is Nc1ccc(/N=N/c2cc(Cl)c(S(=O)(=O)O)c(Cl)c2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid?
The InChIKey is RLTRJMFRBXUPJV-WUKNDPDISA-N. The full InChI is InChI=1S/C12H9Cl2N3O3S/c13-10-5-9(6-11(14)12(10)21(18,19)20)17-16-8-3-1-7(15)2-4-8/h1-6H,15H2,(H,18,19,20)/b17-16+.
What are the key properties of 4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid?
4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid has a molecular weight of 346.20 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid is sourced from PubChem (CID 134929889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).