2-[(2-sulfoanilino)diazenyl]acetic acid

C8H9N3O5S — CID 87526172

IUPAC2-[(2-sulfoanilino)diazenyl]acetic acid
SMILESO=C(O)C/N=N/Nc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H9N3O5S/c12-8(13)5-9-11-10-6-3-1-2-4-7(6)17(14,15)16/h1-4H,5H2,(H,9,10)(H,12,13)(H,14,15,16)
InChIKeyWCYMXKRYAVXPCF-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.80
Rot. Bonds5

About 2-[(2-sulfoanilino)diazenyl]acetic acid

2-[(2-sulfoanilino)diazenyl]acetic acid (PubChem CID 87526172) has the molecular formula C8H9N3O5S and a molecular weight of 259.24 g/mol. Its IUPAC name is 2-[(2-sulfoanilino)diazenyl]acetic acid.

Molecular Properties

Compound Name2-[(2-sulfoanilino)diazenyl]acetic acid
PubChem CID87526172
Molecular FormulaC8H9N3O5S
Molecular Weight259.24 g/mol
Exact Mass259.03
IUPAC Name2-[(2-sulfoanilino)diazenyl]acetic acid
SMILESO=C(O)C/N=N/Nc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H9N3O5S/c12-8(13)5-9-11-10-6-3-1-2-4-7(6)17(14,15)16/h1-4H,5H2,(H,9,10)(H,12,13)(H,14,15,16)
InChIKeyWCYMXKRYAVXPCF-UHFFFAOYSA-N
XLogP0.80
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.80
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfoanilino)diazenyl]acetic acid?
The IUPAC name of 2-[(2-sulfoanilino)diazenyl]acetic acid (CID 87526172) is 2-[(2-sulfoanilino)diazenyl]acetic acid.
What is the SMILES notation for 2-[(2-sulfoanilino)diazenyl]acetic acid?
The canonical SMILES for 2-[(2-sulfoanilino)diazenyl]acetic acid is O=C(O)C/N=N/Nc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[(2-sulfoanilino)diazenyl]acetic acid?
The InChIKey is WCYMXKRYAVXPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5S/c12-8(13)5-9-11-10-6-3-1-2-4-7(6)17(14,15)16/h1-4H,5H2,(H,9,10)(H,12,13)(H,14,15,16).
What are the key properties of 2-[(2-sulfoanilino)diazenyl]acetic acid?
2-[(2-sulfoanilino)diazenyl]acetic acid has a molecular weight of 259.24 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfoanilino)diazenyl]acetic acid is sourced from PubChem (CID 87526172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).