sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate

C12H10N3NaO3S — CID 23691997

IUPACsodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate
SMILESNc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C12H11N3O3S.Na/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18;/h1-8H,13H2,(H,16,17,18);/q;+1/p-1/b15-14+;
InChIKeyFIXVWFINKCQNFG-WPDLWGESSA-M
MW299.29 g/mol
LogP-0.41
Rot. Bonds3

About sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate

sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate (PubChem CID 23691997) has the molecular formula C12H10N3NaO3S and a molecular weight of 299.29 g/mol. Its IUPAC name is sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate
PubChem CID23691997
Molecular FormulaC12H10N3NaO3S
Molecular Weight299.29 g/mol
Exact Mass299.03
IUPAC Namesodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate
SMILESNc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C12H11N3O3S.Na/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18;/h1-8H,13H2,(H,16,17,18);/q;+1/p-1/b15-14+;
InChIKeyFIXVWFINKCQNFG-WPDLWGESSA-M
XLogP-0.41
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate (CID 23691997) is sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate is Nc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate?
The InChIKey is FIXVWFINKCQNFG-WPDLWGESSA-M. The full InChI is InChI=1S/C12H11N3O3S.Na/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18;/h1-8H,13H2,(H,16,17,18);/q;+1/p-1/b15-14+;.
What are the key properties of sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate?
sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate has a molecular weight of 299.29 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-aminophenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 23691997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).