1-fluoro-4-(4-fluoro-3-nitrobenzenesulfonyl)-2-nitrobenzene

• ChemBase ID: 98470
• Molecular Formular: C12H6F2N2O6S
• Molecular Mass: 344.2476464
• Monoisotopic Mass: 343.99146336
• SMILES: Fc1ccc(cc1[N+](=O)[O-])S(=O)(=O)c1cc(c(cc1)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C12H6F2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H
• InChIKey: KHAWDEWNXJIVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(4-fluoro-3-nitrobenzenesulfonyl)-2-nitrobenzene
• IUPAC Traditional name: 1-fluoro-4-(4-fluoro-3-nitrobenzenesulfonyl)-2-nitrobenzene; difluorodinitrobenzene sulfone
• Synonyms: 4,4'-DIFLUORO-3,3'-DINITRODIPHENYL SULFONE; 4,4'-Difluoro-3,3'-dinitrodiphenyl sulfone; 4,4'-Difluoro-3,3'-dinitrodiphenylsulphone; Bis(4-fluoro-3-nitrophenyl) sulphone; 4,4′-Difluoro-3,3′-dinitrodiphenyl sulfone; 4-Fluoro-3-nitrophenyl sulfone; Bis(4-fluoro-3-nitrophenyl) sulfone; 4,4′-二氟-3,3′-二硝基二苯砜; 4-氟-3-硝基苯砜; 双(4-氟-3-硝基苯)砜

Database IDs

• CAS Number: 312-30-1
• EC Number: 206-224-7
• MDL Number: MFCD00007057
• Beilstein Number: 2486439
• PubChem SID: 162084895; 24848895
• PubChem CID: 9398

CALCULATED PROPERTIES

• Acid pKa: 19.470331
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0934527
• LogD (pH = 7.4): 3.0934527
• Log P: 3.0934527
• Molar Refractivity: 72.664 cm^3
• Polarizability: 27.902422 Å^3
• Polar Surface Area: 120.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-194 °C; 191-194 °C(lit.); 191-194°C; 194°C

Safety Information

• Storage Warning: Irritant
• RTECS: WR4300000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Linear Formula: [FC6H3(NO2)]2SO2

DETAILS

MP Biomedicals - 05221874

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 14825

Other Notes
Bifunctional reagent for investigating the folding of polypeptide chains1; Crosslinking reagent via amino and phenolic hydroxy groups2
Application
Bis(4-fluoro-3-nitrophenyl) sulfone has been used to study the high-affinity ATP-binding site on 30S dynein, as well as the staphylococcal protein A in immunoferritin techniques. Bis(4-fluoro-3-nitrophenyl) sulfone has also been used to study ATPase activity and pellet height response of tetrahymena cilia.

REFERENCES

• Cross-linking agent: J. Biol. Chem., 258, 9878 (1983). Binds with proteinaceous amino groups: Biochem. Biophys. Acta, 229, 384 (1971).