disodium 7-hydroxy-8-(2-phenyldiazen-1-yl)naphthalene-1,3-disulfonic acid

• ChemBase ID: 798120
• Molecular Formular: C16H12N2Na2O7S2++
• Molecular Mass: 454.38522
• Monoisotopic Mass: 453.9881313
• SMILES: [Na+].[Na+].c1(c(c2c(cc1)cc(cc2S(=O)(=O)O)S(=O)(=O)O)N=Nc1ccccc1)O
• Canonical SMILES: Oc1ccc2c(c1N=Nc1ccccc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C16H12N2O7S2.2Na/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1
• InChIKey: HSXUHWZMNJHFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 7-hydroxy-8-(2-phenyldiazen-1-yl)naphthalene-1,3-disulfonic acid
• IUPAC Traditional name: disodium 7-hydroxy-8-(2-phenyldiazen-1-yl)naphthalene-1,3-disulfonic acid
• Synonyms: 7-hydroxy-8-(phenylazo)-1,3-Naphthalenedisulfonic acid disodium salt

Database IDs

• CAS Number: 1936-15-8

CALCULATED PROPERTIES

• Acid pKa: -2.9637337
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -1.3259296
• LogD (pH = 7.4): -1.3259512
• Log P: -0.6392556
• Molar Refractivity: 100.0531 cm^3
• Polarizability: 38.94345 Å^3
• Polar Surface Area: 153.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%