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1,1′-Sulfonylbis[4-Fluoro-3-Nitrobenzene]
CAS: 312-30-1 | C12H6F2N2O6S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
312-30-1
Molecular Formula:
C12H6F2N2O6S
Molecular Mass:
344.25 g/mol
Names and Synonyms:
1,1′-Sulfonylbis[4-Fluoro-3-Nitrobenzene]
Benzene, 1,1′-sulfonylbis[4-fluoro-3-nitro-
Sulfone, bis(4-fluoro-3-nitrophenyl)
1,1′-Sulfonylbis[4-fluoro-3-nitrobenzene]
p,p′-Difluoro-m,m′-dinitrodiphenyl sulfone
DNDS
4,4′-Difluoro-3,3′-dinitrodiphenyl sulfone
Bis(4-fluoro-3-nitrophenyl) sulfone
3,3′-Dinitro-4,4′-difluorodiphenyl sulfone
4-Fluoro-3-nitrophenyl sulfone
Bis(p-fluoro-m-nitrophenyl) sulfone
NSC 14153
Bis(4-fluoro-3-nitrobenzene)sulfone
1-Fluoro-4-(4-fluoro-3-nitrobenzenesulfonyl)-2-nitrobenzene
1-Fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)ccc1F
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
Key Properties
Melting Point
193-194 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.25 g/mol | CAS Common Chemistry |
| 344.25100000000003 g/mol | RDKit | |
| 343.991463352 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1F)S(=O)(=O)C2=CC=C(F)C(=C2)N(=O)=O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=KHAWDEWNXJIVCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-194 °C | CAS Common Chemistry |
| Name | 1,1′-Sulfonylbis[4-fluoro-3-nitrobenzene] | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.42000000000002 Ų | RDKit |
| LogP | 2.6140000000000008 | RDKit |
| Molar Refractivity | 71.56060000000002 | RDKit |
