3-[(4-sulfoanilino)diazenyl]propanoic acid

C9H11N3O5S — CID 87526105

IUPAC3-[(4-sulfoanilino)diazenyl]propanoic acid
SMILESO=C(O)CC/N=N/Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H11N3O5S/c13-9(14)5-6-10-12-11-7-1-3-8(4-2-7)18(15,16)17/h1-4H,5-6H2,(H,10,11)(H,13,14)(H,15,16,17)
InChIKeyXTQZHJVCKUYWLA-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.19
Rot. Bonds6

About 3-[(4-sulfoanilino)diazenyl]propanoic acid

3-[(4-sulfoanilino)diazenyl]propanoic acid (PubChem CID 87526105) has the molecular formula C9H11N3O5S and a molecular weight of 273.27 g/mol. Its IUPAC name is 3-[(4-sulfoanilino)diazenyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-sulfoanilino)diazenyl]propanoic acid
PubChem CID87526105
Molecular FormulaC9H11N3O5S
Molecular Weight273.27 g/mol
Exact Mass273.04
IUPAC Name3-[(4-sulfoanilino)diazenyl]propanoic acid
SMILESO=C(O)CC/N=N/Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H11N3O5S/c13-9(14)5-6-10-12-11-7-1-3-8(4-2-7)18(15,16)17/h1-4H,5-6H2,(H,10,11)(H,13,14)(H,15,16,17)
InChIKeyXTQZHJVCKUYWLA-UHFFFAOYSA-N
XLogP1.19
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.19
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 3-[(4-sulfoanilino)diazenyl]propanoic acid?
The IUPAC name of 3-[(4-sulfoanilino)diazenyl]propanoic acid (CID 87526105) is 3-[(4-sulfoanilino)diazenyl]propanoic acid.
What is the SMILES notation for 3-[(4-sulfoanilino)diazenyl]propanoic acid?
The canonical SMILES for 3-[(4-sulfoanilino)diazenyl]propanoic acid is O=C(O)CC/N=N/Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-[(4-sulfoanilino)diazenyl]propanoic acid?
The InChIKey is XTQZHJVCKUYWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5S/c13-9(14)5-6-10-12-11-7-1-3-8(4-2-7)18(15,16)17/h1-4H,5-6H2,(H,10,11)(H,13,14)(H,15,16,17).
What are the key properties of 3-[(4-sulfoanilino)diazenyl]propanoic acid?
3-[(4-sulfoanilino)diazenyl]propanoic acid has a molecular weight of 273.27 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-sulfoanilino)diazenyl]propanoic acid is sourced from PubChem (CID 87526105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).