5-chloro-2-hydroxy-3-[2-(2,3,4-trihydroxyphenyl)diazen-1-yl]benzene-1-sulfonic acid

• ChemBase ID: 178423
• Molecular Formular: C12H9ClN2O7S
• Molecular Mass: 360.72706
• Monoisotopic Mass: 359.98189932
• SMILES: N(=N\c1cc(cc(c1O)S(=O)(=O)O)Cl)/c1c(c(c(cc1)O)O)O
• Canonical SMILES: Clc1cc(/N=N/c2ccc(c(c2O)O)O)c(c(c1)S(=O)(=O)O)O
• InChI: InChI=1S/C12H9ClN2O7S/c13-5-3-7(10(17)9(4-5)23(20,21)22)15-14-6-1-2-8(16)12(19)11(6)18/h1-4,16-19H,(H,20,21,22)
• InChIKey: ZYRIXANRVPNCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxy-3-[2-(2,3,4-trihydroxyphenyl)diazen-1-yl]benzene-1-sulfonic acid
• IUPAC Traditional name: 5-chloro-2-hydroxy-3-[2-(2,3,4-trihydroxyphenyl)diazen-1-yl]benzenesulfonic acid
• Synonyms: 5-Chloro-2-hydroxy-3-[2-(3,4,5-trihydroxyphenyl)diazenyl]benzenesulfonic Acid; 2,2',3,4-Tetrahydroxy-3'-sulfo-5'-chlorazobenzene; Tetrahydroxyazon SCl

Database IDs

• CAS Number: 946153-47-5
• PubChem SID: 164234333
• PubChem CID: 12986421

CALCULATED PROPERTIES

• Acid pKa: -3.2171757
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 1.221537
• LogD (pH = 7.4): 1.0933743
• Log P: 1.3285365
• Molar Refractivity: 83.7279 cm^3
• Polarizability: 30.800076 Å^3
• Polar Surface Area: 160.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T295880

Used in the photometric determination of some metals-Sn(II), Ti(IV), Zr(IV) and Hf(IV) in presence of bathophenanthroline.

REFERENCES

• Savvin, S.B., et al.: Talanta, 8, 673 (1961)
• Kalyanaraman, S., et al.: Anal. Chem., 55, 2239 (1961)