4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid

C13H12ClN3O4S — CID 88757229

IUPAC4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(Cl)cc1/N=N/c1ccc(N)cc1
InChIInChI=1S/C13H12ClN3O4S/c1-21-12-7-13(22(18,19)20)10(14)6-11(12)17-16-9-4-2-8(15)3-5-9/h2-7H,15H2,1H3,(H,18,19,20)/b17-16+
InChIKeyZIEONPTUXJUWPU-WUKNDPDISA-N
MW341.78 g/mol
LogP3.59
Rot. Bonds4

About 4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid

4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid (PubChem CID 88757229) has the molecular formula C13H12ClN3O4S and a molecular weight of 341.78 g/mol. Its IUPAC name is 4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid
PubChem CID88757229
Molecular FormulaC13H12ClN3O4S
Molecular Weight341.78 g/mol
Exact Mass341.02
IUPAC Name4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(Cl)cc1/N=N/c1ccc(N)cc1
InChIInChI=1S/C13H12ClN3O4S/c1-21-12-7-13(22(18,19)20)10(14)6-11(12)17-16-9-4-2-8(15)3-5-9/h2-7H,15H2,1H3,(H,18,19,20)/b17-16+
InChIKeyZIEONPTUXJUWPU-WUKNDPDISA-N
XLogP3.59
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
5-amino-2-chloro-4-methoxybenzenesulfonic acid
CID 154102437
4-[(4-aminophenyl)diazenyl]-2,6-dichlorobenzenesulfonic acid
CID 134929889
disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate
CID 101393672
5-[(4-amino-3-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 148930754
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136606721
CID 170844336
CID 170844336
CID 170841645
CID 170841645
sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666524
sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135422209

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid?
The IUPAC name of 4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid (CID 88757229) is 4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid.
What is the SMILES notation for 4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid?
The canonical SMILES for 4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid is COc1cc(S(=O)(=O)O)c(Cl)cc1/N=N/c1ccc(N)cc1.
What is the InChIKey of 4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid?
The InChIKey is ZIEONPTUXJUWPU-WUKNDPDISA-N. The full InChI is InChI=1S/C13H12ClN3O4S/c1-21-12-7-13(22(18,19)20)10(14)6-11(12)17-16-9-4-2-8(15)3-5-9/h2-7H,15H2,1H3,(H,18,19,20)/b17-16+.
What are the key properties of 4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid?
4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid has a molecular weight of 341.78 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)diazenyl]-2-chloro-5-methoxybenzenesulfonic acid is sourced from PubChem (CID 88757229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).