sodium 4-[2-(2-oxo-1,2,3,4-tetrahydronaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 125615
• Molecular Formular: C20H11N2NaO4S
• Molecular Mass: 398.36711
• Monoisotopic Mass: 398.03372212
• SMILES: [Na+].[O-]S(=O)(=O)c1ccc(/N=N/C2C(=O)[C][C]c3ccccc23)c2ccccc12
• Canonical SMILES: O=C1[C][C]c2c(C1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)[O-])cccc2.[Na+]
• InChI: InChI=1S/C20H12N2O4S.Na/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17;/h1-8,10,12,20H,(H,24,25,26);/q;+1/p-1
• InChIKey: AVIMLHQNBVPYGM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[2-(2-oxo-1,2,3,4-tetrahydronaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: sodium 4-[2-(2-oxo-3,4-dihydro-1H-naphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: Fast Red A; 2-Naphthol Red; Roccelline; Solid Red A; Toyo roccelline; Acid red 88

Database IDs

• CAS Number: 1658-56-6
• EC Number: 216-760-3
• PubChem SID: 162219965
• PubChem CID: 23722700; 71308146
• Chemspider ID: 23621588
• MeSH Name: Fast+red+S
• Wikipedia Title: Acid_red_88

CALCULATED PROPERTIES

• Acid pKa: -2.2574136
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.252212
• LogD (pH = 7.4): 2.2522001
• Log P: 2.9365072
• Molar Refractivity: 101.138 cm^3
• Polarizability: 40.11461 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Vivid, dark red, opaque, vitrous solid
• Melting Point: 280°C

Safety Information

• RTECS: QK2420000