sodium 2,4-dinitro-7-sulfonatonaphthalen-1-olate

• ChemBase ID: 92402
• Molecular Formular: C10H4N2NaO8S-
• Molecular Mass: 335.20213
• Monoisotopic Mass: 334.95860538
• SMILES: [O-]c1c(cc(c2c1cc(cc2)S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-].[Na+]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1[O-])cc(cc2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C10H6N2O8S.Na/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17;/h1-4,13H,(H,18,19,20);/q;+1/p-2
• InChIKey: CGXSFOUXEQBDCJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,4-dinitro-7-sulfonatonaphthalen-1-olate
• IUPAC Traditional name: sodium 2,4-dinitro-7-sulfonatonaphthalen-1-olate
• Synonyms: Acid Yellow 1; Naphthol Yellow S sodium salt

Database IDs

• CAS Number: 846-70-8
• MDL Number: MFCD00003958
• PubChem SID: 162079100
• PubChem CID: 13311

CALCULATED PROPERTIES

• Acid pKa: -2.865431
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -2.2185657
• LogD (pH = 7.4): -2.552657
• Log P: 1.7200323
• Molar Refractivity: 79.1896 cm^3
• Polarizability: 26.675308 Å^3
• Polar Surface Area: 171.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant