(2-amino-5-{2-[4-(sulfinooxy)phenyl]diazen-1-yl}phenyl)oxidanesulfinic acid

• ChemBase ID: 127389
• Molecular Formular: C12H11N3O6S2
• Molecular Mass: 357.36224
• Monoisotopic Mass: 357.00892709
• SMILES: Nc1ccc(cc1OS(=O)O)/N=N/c1ccc(OS(=O)O)cc1
• Canonical SMILES: OS(=O)Oc1ccc(cc1)/N=N/c1ccc(c(c1)OS(=O)O)N
• InChI: InChI=1S/C12H11N3O6S2/c13-11-6-3-9(7-12(11)21-23(18)19)15-14-8-1-4-10(5-2-8)20-22(16)17/h1-7H,13H2,(H,16,17)(H,18,19)
• InChIKey: RODRRGLLKPAFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-5-{2-[4-(sulfinooxy)phenyl]diazen-1-yl}phenyl)oxidanesulfinic acid
• IUPAC Traditional name: (2-amino-5-{2-[4-(sulfinooxy)phenyl]diazen-1-yl}phenyl)oxidanesulfinic acid
• Synonyms: Fast Yellow; Acid Yellow; Food Yellow 2; C.I. 13015; Fast Yellow AB

Database IDs

• CAS Number: 2706-28-7
• PubChem SID: 162221710
• PubChem CID: 71308197
• Wikipedia Title: Fast_Yellow_AB

CALCULATED PROPERTIES

• Acid pKa: -4.350907
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.872986
• LogD (pH = 7.4): -2.8773723
• Log P: -0.9458153
• Molar Refractivity: 86.137 cm^3
• Polarizability: 32.371216 Å^3
• Polar Surface Area: 143.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true