2-(2-{1,8-dihydroxy-7-[2-(4-methyl-2-sulfophenyl)diazen-1-yl]-3,6-bis[(sodiooxy)sulfonyl]naphthalen-2-yl}diazen-1-yl)-5-methylbenzene-1-sulfonic acid

• ChemBase ID: 112483
• Molecular Formular: C24H18N4Na2O14S4
• Molecular Mass: 760.65766
• Monoisotopic Mass: 759.94977384
• SMILES: Cc1ccc(/N=N/c2c(O)c3c(cc2S(=O)(=O)O[Na])cc(c(/N=N/c2ccc(C)cc2S(=O)(=O)O)c3O)S(=O)(=O)O[Na])c(c1)S(=O)(=O)O
• Canonical SMILES: [Na]OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)C)O)O)/N=N/c1ccc(cc1S(=O)(=O)O)C)S(=O)(=O)O[Na]
• InChI: InChI=1S/C24H20N4O14S4.2Na/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)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);;/q;2*+1/p-2
• InChIKey: BTYYFUZCBZYQHN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1,8-dihydroxy-7-[2-(4-methyl-2-sulfophenyl)diazen-1-yl]-3,6-bis[(sodiooxy)sulfonyl]naphthalen-2-yl}diazen-1-yl)-5-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 2-(2-{1,8-dihydroxy-7-[2-(4-methyl-2-sulfophenyl)diazen-1-yl]-3,6-bis(sodiooxysulfonyl)naphthalen-2-yl}diazen-1-yl)-5-methylbenzenesulfonic acid
• Synonyms: METHYL SULFONAZO III

Database IDs

• PubChem SID: 162106687
• PubChem CID: 71300212

CALCULATED PROPERTIES

• Acid pKa: -3.3171263
• H Acceptors: 16
• H Donor: 4
• LogD (pH = 5.5): -0.008482469
• LogD (pH = 7.4): -1.5467682
• Log P: 0.89936125
• Molar Refractivity: 165.2516 cm^3
• Polarizability: 67.67424 Å^3
• Polar Surface Area: 285.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05224321

MP Biomedicals Rare Chemical collection