sodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate

C12H9ClN3NaO3S — CID 23675869

IUPACsodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate
SMILESNc1ccc(/N=N/c2cc(S(=O)(=O)[O-])ccc2Cl)cc1.[Na+]
InChIInChI=1S/C12H10ClN3O3S.Na/c13-11-6-5-10(20(17,18)19)7-12(11)16-15-9-3-1-8(14)2-4-9;/h1-7H,14H2,(H,17,18,19);/q;+1/p-1/b16-15+;
InChIKeyLVTVPHDHZAQTKZ-GEEYTBSJSA-M
MW333.73 g/mol
LogP0.25
Rot. Bonds3

About sodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate

sodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate (PubChem CID 23675869) has the molecular formula C12H9ClN3NaO3S and a molecular weight of 333.73 g/mol. Its IUPAC name is sodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate.

Molecular Properties

Compound Namesodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate
PubChem CID23675869
Molecular FormulaC12H9ClN3NaO3S
Molecular Weight333.73 g/mol
Exact Mass333.00
IUPAC Namesodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate
SMILESNc1ccc(/N=N/c2cc(S(=O)(=O)[O-])ccc2Cl)cc1.[Na+]
InChIInChI=1S/C12H10ClN3O3S.Na/c13-11-6-5-10(20(17,18)19)7-12(11)16-15-9-3-1-8(14)2-4-9;/h1-7H,14H2,(H,17,18,19);/q;+1/p-1/b16-15+;
InChIKeyLVTVPHDHZAQTKZ-GEEYTBSJSA-M
XLogP0.25
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 50.25
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 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate?
The IUPAC name of sodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate (CID 23675869) is sodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate.
What is the SMILES notation for sodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate?
The canonical SMILES for sodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate is Nc1ccc(/N=N/c2cc(S(=O)(=O)[O-])ccc2Cl)cc1.[Na+].
What is the InChIKey of sodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate?
The InChIKey is LVTVPHDHZAQTKZ-GEEYTBSJSA-M. The full InChI is InChI=1S/C12H10ClN3O3S.Na/c13-11-6-5-10(20(17,18)19)7-12(11)16-15-9-3-1-8(14)2-4-9;/h1-7H,14H2,(H,17,18,19);/q;+1/p-1/b16-15+;.
What are the key properties of sodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate?
sodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate has a molecular weight of 333.73 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(4-aminophenyl)diazenyl]-4-chlorobenzenesulfonate is sourced from PubChem (CID 23675869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).