4-{[4-(diazyn-1-ium-1-yl)phenyl]amino}benzene-1-diazonium sulfate

• ChemBase ID: 108341
• Molecular Formular: C12H9N5O4S
• Molecular Mass: 319.29596
• Monoisotopic Mass: 319.03752479
• SMILES: [O-]S(=O)(=O)[O-].N#[N+]c1ccc(Nc2ccc(cc2)[N+]#N)cc1
• Canonical SMILES: [O-]S(=O)(=O)[O-].N#[N+]c1ccc(cc1)Nc1ccc(cc1)[N+]#N
• InChI: InChI=1S/C12H9N5.H2O4S/c13-16-11-5-1-9(2-6-11)15-10-3-7-12(17-14)8-4-10;1-5(2,3)4/h1-8,15H;(H2,1,2,3,4)/q+2;/p-2
• InChIKey: PWNPMMOHQMWVPP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(diazyn-1-ium-1-yl)phenyl]amino}benzene-1-diazonium sulfate
• IUPAC Traditional name: 4-{[4-(diazyn-1-ium-1-yl)phenyl]amino}benzenediazonium sulfate
• Synonyms: p-DIAZODIPHENYLAMINE SULFATE

Database IDs

• CAS Number: 27990-92-7
• EC Number: 248-766-7
• PubChem SID: 162090143
• PubChem CID: 119783

CALCULATED PROPERTIES

• Acid pKa: 11.629831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.086168
• LogD (pH = 7.4): 3.0869198
• Log P: 3.0861585
• Molar Refractivity: 105.8364 cm^3
• Polarizability: 23.688828 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true