disodium 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid

• ChemBase ID: 798165
• Molecular Formular: C10H7NNa2O8S2++
• Molecular Mass: 379.27402
• Monoisotopic Mass: 378.94084675
• SMILES: [Na+].[Na+].c1(cc2c(cc1)c(c(c(c2)S(=O)(=O)O)O)N=O)S(=O)(=O)O
• Canonical SMILES: O=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C10H7NO8S2.2Na/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13;;/h1-4,12H,(H,14,15,16)(H,17,18,19);;/q;2*+1
• InChIKey: DMKMTGULLYISBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: disodium 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid
• Synonyms: 3-hydroxy-4-nitroso-2,7-Naphthalenedisulfonic acid disodium salt

Database IDs

• CAS Number: 525-05-3

CALCULATED PROPERTIES

• Acid pKa: -3.561546
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.0041444
• LogD (pH = 7.4): -3.0062509
• Log P: -2.6994145
• Molar Refractivity: 71.3075 cm^3
• Polarizability: 28.896143 Å^3
• Polar Surface Area: 158.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%