3,6-bis[2-(4-bromo-2-sulfophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 112484
• Molecular Formular: C22H14Br2N4O14S4
• Molecular Mass: 846.43296
• Monoisotopic Mass: 843.77560915
• SMILES: Oc1c(/N=N/c2ccc(Br)cc2S(=O)(=O)O)c(cc2c1c(O)c(/N=N/c1ccc(Br)cc1S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O
• 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
• InChI: InChI=1S/C22H14Br2N4O14S4/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)
• InChIKey: QJTJGSDSFNFCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-bis[2-(4-bromo-2-sulfophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 3,6-bis[2-(4-bromo-2-sulfophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
• Synonyms: BROMO SULFONAZO III

Database IDs

• CAS Number: 16091-04-6
• PubChem SID: 162097529
• PubChem CID: 19017066

CALCULATED PROPERTIES

• Acid pKa: -3.4393702
• H Acceptors: 18
• H Donor: 6
• LogD (pH = 5.5): -4.0770965
• LogD (pH = 7.4): -4.0782313
• Log P: -3.6565878
• Molar Refractivity: 172.8436 cm^3
• Polarizability: 66.46015 Å^3
• Polar Surface Area: 307.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05224322

MP Biomedicals Rare Chemical collection