4,5-dihydroxy-3-[2-(4-methyl-2-sulfophenyl)diazen-1-yl]-6-[2-(5-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid

• ChemBase ID: 103212
• Molecular Formular: C24H20N4O14S4
• Molecular Mass: 716.694
• Monoisotopic Mass: 715.98588534
• SMILES: Cc1cc(/N=N/c2c(O)c3c(O)c(/N=N/c4c(cc(C)cc4)S(=O)(=O)O)c(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c(cc1)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1cc(C)ccc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C24H20N4O14S4/c1-11-4-6-16(43(31,32)33)15(7-11)26-28-22-19(46(40,41)42)10-13-9-18(45(37,38)39)21(23(29)20(13)24(22)30)27-25-14-5-3-12(2)8-17(14)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
• InChIKey: HHAYDRCGDCIVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-3-[2-(4-methyl-2-sulfophenyl)diazen-1-yl]-6-[2-(5-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 4,5-dihydroxy-3-[2-(4-methyl-2-sulfophenyl)diazen-1-yl]-6-[2-(5-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• Synonyms: 2,7-Bis(4-methyl-2-sulfonylazo)-chromotropic acid; DIMETHYL SULFONAZO III

Database IDs

• CAS Number: 14979-11-4
• EC Number: 239-057-3
• PubChem SID: 162090550
• PubChem CID: 71299683

CALCULATED PROPERTIES

• Acid pKa: -4.0147123
• H Acceptors: 18
• H Donor: 6
• LogD (pH = 5.5): -4.5877576
• LogD (pH = 7.4): -4.588894
• Log P: -3.8848748
• Molar Refractivity: 167.6804 cm^3
• Polarizability: 63.873924 Å^3
• Polar Surface Area: 307.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02150953

Indicator for the precipitation- titration of sulfate with Ba(ClO₄ )₂ .

REFERENCES

• B. Budesinsky, L. Krumlova, Anal. Chim. Acta, 39 : 375 (1967).
• H.F.R. Reijinders, et al., Fresenius Z. Anal. Chem., 300: 273 (1980).