4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid

C18H15N3O3S — CID 11134

IUPAC4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C18H15N3O3S/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H,(H,22,23,24)/b21-20+
InChIKeyLXEMVZAXEIKMOU-QZQOTICOSA-N
MW353.40 g/mol
LogP5.09
Rot. Bonds5

About 4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid

4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid (PubChem CID 11134) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid
PubChem CID11134
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C18H15N3O3S/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H,(H,22,23,24)/b21-20+
InChIKeyLXEMVZAXEIKMOU-QZQOTICOSA-N
XLogP5.09
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.40
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-anilinophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid (CID 11134) is 4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is LXEMVZAXEIKMOU-QZQOTICOSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H,(H,22,23,24)/b21-20+.
What are the key properties of 4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid?
4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 353.40 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 11134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).