tetrasodium 3,6-bis[(E)-2-(4-bromo-2-sulfonatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 130785
• Molecular Formular: C22H10Br2N4Na4O14S4
• Molecular Mass: 934.36028
• Monoisotopic Mass: 931.70338614
• SMILES: c1c(cc(c(c1)/N=N/c1c(c2c(c(c(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])/N=N/c1c(cc(cc1)Br)S(=O)(=O)[O-])O)O)S(=O)(=O)[O-])Br.[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)[O-])/N=N/c1c(O)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccc(cc1S(=O)(=O)[O-])Br)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C22H14Br2N4O14S4.4Na/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36;;;;/h1-8,29-30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42);;;;/q;4*+1/p-4/b27-25+,28-26+
• InChIKey: MDWONRXLQWGCDT-PASCWWRVSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 3,6-bis[(E)-2-(4-bromo-2-sulfonatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: tetrasodium 3,6-bis[(E)-2-(4-bromo-2-sulfonatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• Synonyms: 3,6-Bis(4-bromo-2-sulfophenylazo)-4,5-dihydroxy-2,7-naphthalenedisulfonic acid; Bromosulfonazo III

Database IDs

• CAS Number: 16091-04-6(freeacid)
• PubChem SID: 162225063; 24892051
• PubChem CID: 71308337

CALCULATED PROPERTIES

• Acid pKa: -3.4393702
• H Acceptors: 18
• H Donor: 2
• LogD (pH = 5.5): -4.0770965
• LogD (pH = 7.4): -4.0782313
• Log P: -3.6565878
• Molar Refractivity: 168.3568 cm^3
• Polarizability: 66.05657 Å^3
• Polar Surface Area: 318.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, ~80%