trisodium 3-[(E)-2-(2-arsinatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 798210
• Molecular Formular: C16H9AsN2Na3O10S2
• Molecular Mass: 597.27097
• Monoisotopic Mass: 596.86076534
• SMILES: c1(cc2c(c(c1)O)c(c(c(c2)S(=O)(=O)[O-])/N=N/c1c(cccc1)[As](=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-][As](=O)c1ccccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H13AsN2O10S2.3Na/c20-12-7-9(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22)23;;;/h1-7,17,20-21H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b19-18+
• InChIKey: TVHOLDXQNGVWSF-HRBIVCMLSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 3-[(E)-2-(2-arsinatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: trisodium 3-[(E)-2-(2-arsinatophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• Synonyms: trisodium 3-((o-arsonatophenyl)azo)-4,5-dihydroxyNaphthalene-2,7-disulphonate

Database IDs

• CAS Number: 66019-20-3

CALCULATED PROPERTIES

• Acid pKa: -3.1570325
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -3.2178798
• LogD (pH = 7.4): -5.0272427
• Log P: -2.7604144
• Molar Refractivity: 102.8927 cm^3
• Polarizability: 44.4718 Å^3
• Polar Surface Area: 219.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%