8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid

• ChemBase ID: 102442
• Molecular Formular: C10H6N2O8S
• Molecular Mass: 314.22824
• Monoisotopic Mass: 313.98448616
• SMILES: Oc1c(cc(c2c1cc(cc2)S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O
• InChI: InChI=1S/C10H6N2O8S/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)
• InChIKey: FCQJEPASRCXVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
• IUPAC Traditional name: naphthol yellow S
• Synonyms: 2,4-Dinitro-1-naphthol-7-sulfonic acid; FLAVIANIC ACID; NAPHTHALENE YELLOW

Database IDs

• CAS Number: 846-70-8; 483-84-1
• EC Number: 207-600-3; 212-690-2
• PubChem SID: 162088439
• PubChem CID: 10226

CALCULATED PROPERTIES

• Acid pKa: -2.865431
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.2185657
• LogD (pH = 7.4): -2.552657
• Log P: 1.7200323
• Molar Refractivity: 69.761 cm^3
• Polarizability: 27.038925 Å^3
• Polar Surface Area: 166.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QK1813000

DETAILS

MP Biomedicals - 05209427

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101689

Crystalline