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Molecule
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
Identifiers
CAS Registry Number
312-30-1
SMILES
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)ccc1F
InChI Key
KHAWDEWNXJIVCJ-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1′-Sulfonylbis[4-Fluoro-3-Nitrobenzene] Synonym
- Benzene, 1,1′-sulfonylbis[4-fluoro-3-nitro- Synonym
- Sulfone, bis(4-fluoro-3-nitrophenyl) Synonym
- 1,1′-Sulfonylbis[4-fluoro-3-nitrobenzene] Synonym
- p,p′-Difluoro-m,m′-dinitrodiphenyl sulfone Synonym
- DNDS Synonym
- 4,4′-Difluoro-3,3′-dinitrodiphenyl sulfone Synonym
- Bis(4-fluoro-3-nitrophenyl) sulfone Synonym
- 3,3′-Dinitro-4,4′-difluorodiphenyl sulfone Synonym
- 4-Fluoro-3-nitrophenyl sulfone Synonym
- Bis(p-fluoro-m-nitrophenyl) sulfone Synonym
- NSC 14153 Synonym
- Bis(4-fluoro-3-nitrobenzene)sulfone Synonym
- 1-Fluoro-4-(4-fluoro-3-nitrobenzenesulfonyl)-2-nitrobenzene Synonym
- 1-Fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.25 g/mol | CAS Common Chemistry |
| 344.25100000000003 g/mol | RDKit | |
| 344.251 g/mol | RDKit | |
| 344.244 g/mol | chempirical lib | |
| 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 |
| 120.42 Ų | RDKit | |
| LogP | 2.6140000000000008 | RDKit |
| 2.614 | RDKit | |
| Molar Refractivity | 71.56060000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 343.991463352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 344.25 g/mol. Edit any field — others recompute live.
