sodium 2,6-dinitro-4-(trifluoromethyl)benzene-1-sulfonate

• ChemBase ID: 9565
• Molecular Formular: C7H2F3N2NaO7S
• Molecular Mass: 338.1499596
• Monoisotopic Mass: 337.94325036
• SMILES: c1(cc(cc(c1S(=O)(=O)[O-])[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-].[Na+]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1S(=O)(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+]
• InChI: InChI=1S/C7H3F3N2O7S.Na/c8-7(9,10)3-1-4(11(13)14)6(20(17,18)19)5(2-3)12(15)16;/h1-2H,(H,17,18,19);/q;+1/p-1
• InChIKey: PYGGEZQHHQFWCY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,6-dinitro-4-(trifluoromethyl)benzene-1-sulfonate
• IUPAC Traditional name: sodium 2,6-dinitro-4-(trifluoromethyl)benzenesulfonate
• Synonyms: 2,6-Dinitro-4-trifluoromethylbenzenesulfonic acid sodium salt; 2,6-Dinitro-4-(trifluoromethyl)benzenesulphonic acid, sodium salt

Database IDs

• CAS Number: 54495-25-9
• MDL Number: MFCD00059068
• PubChem SID: 160972872
• PubChem CID: 2737132

CALCULATED PROPERTIES

• Acid pKa: -3.684197
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.46442932
• LogD (pH = 7.4): -0.4644294
• Log P: 1.9119694
• Molar Refractivity: 56.1819 cm^3
• Polarizability: 20.717213 Å^3
• Polar Surface Area: 148.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false