sodium 2-[(2,4-dinitrophenyl)amino]ethane-1-sulfonate

• ChemBase ID: 130651
• Molecular Formular: C8H8N3NaO7S
• Molecular Mass: 313.21979
• Monoisotopic Mass: 312.99806489
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NCCS(=O)(=O)[O-])[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C8H9N3O7S.Na/c12-10(13)6-1-2-7(8(5-6)11(14)15)9-3-4-19(16,17)18;/h1-2,5,9H,3-4H2,(H,16,17,18);/q;+1/p-1
• InChIKey: AXJWYGAWAZMPCM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(2,4-dinitrophenyl)amino]ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-[(2,4-dinitrophenyl)amino]ethanesulfonate
• Synonyms: N-(2,4-Dinitrophenyl) taurine sodium salt; DNP-牛磺酸; N-(2,4-二硝基苯基)牛磺酸 钠盐

Database IDs

• CAS Number: 23928-04-3
• MDL Number: MFCD00057628
• PubChem SID: 162224929; 24893222
• PubChem CID: 43835004

CALCULATED PROPERTIES

• Acid pKa: -2.0269616
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.3801128
• LogD (pH = 7.4): -1.3801166
• Log P: 0.99628305
• Molar Refractivity: 64.4658 cm^3
• Polarizability: 23.811035 Å^3
• Polar Surface Area: 160.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C