disodium 3-[2-(4-chloro-2-phosphonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 798659
• Molecular Formular: C16H12ClN2Na2O11PS2++
• Molecular Mass: 584.809581
• Monoisotopic Mass: 583.91040409
• SMILES: [Na+].[Na+].c1(cc2c(c(c1)O)c(c(c(c2)S(=O)(=O)O)N=Nc1c(cc(cc1)Cl)P(=O)(O)O)O)S(=O)(=O)O
• Canonical SMILES: Clc1ccc(c(c1)P(=O)(O)O)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C16H12ClN2O11PS2.2Na/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21;;/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30);;/q;2*+1
• InChIKey: CMGDGDQJQMWTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[2-(4-chloro-2-phosphonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: disodium 3-[2-(4-chloro-2-phosphonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
• Synonyms: 3-((4-chloro-2-phosphonophenyl)azo)-4,5-dihydroxy-2,7-Naphthalenedisulfonic acid disodium salt

Database IDs

• CAS Number: 85561-96-2

CALCULATED PROPERTIES

• Acid pKa: -2.8655167
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -5.553903
• LogD (pH = 7.4): -6.958545
• Log P: -2.9767535
• Molar Refractivity: 118.0272 cm^3
• Polarizability: 45.971405 Å^3
• Polar Surface Area: 231.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%