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4,4′-Difluorodiphenyl Sulfone
CAS: 383-29-9 | C12H8F2O2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
383-29-9
Molecular Formula:
C12H8F2O2S
Molecular Mass:
254.26 g/mol
Names and Synonyms:
4,4′-Difluorodiphenyl Sulfone
Benzene, 1,1′-sulfonylbis[4-fluoro-
Sulfone, bis(p-fluorophenyl)
1,1′-Sulfonylbis[4-fluorobenzene]
4,4′-Difluorodiphenyl sulfone
Bis(p-fluorophenyl) sulfone
4-Fluorophenylsulfone
Bis(4-fluorophenyl)sulfone
NSC 87584
D 0537
NSC 683542
4,4′-Sulfonylbis(fluorobenzene)
4,4′-Fluorodiphenyl sulfone
1-Fluoro-4-(4-fluorophenyl)sulfonylbenzene
Identifiers:
SMILES:
O=S(=O)(c1ccc(F)cc1)c1ccc(F)cc1
InChI:
InChI=1S/C12H8F2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H
Key Properties
Melting Point
97-98 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 254.26 g/mol | CAS Common Chemistry |
| 254.25699999999998 g/mol | RDKit | |
| 254.021306936 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(F)C=C1)C2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8F2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=PLVUIVUKKJTSDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-98 °C | CAS Common Chemistry |
| Name | 4,4′-Difluorodiphenyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.797600000000001 | RDKit |
| Molar Refractivity | 58.251800000000024 | RDKit |
