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Molecule
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
Identifiers
CAS Registry Number
383-29-9
SMILES
O=S(=O)(c1ccc(F)cc1)c1ccc(F)cc1
InChI Key
PLVUIVUKKJTSDM-UHFFFAOYSA-N
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
Names and Synonyms
- 4,4′-Difluorodiphenyl Sulfone Synonym
- Benzene, 1,1′-sulfonylbis[4-fluoro- Synonym
- Sulfone, bis(p-fluorophenyl) Synonym
- 1,1′-Sulfonylbis[4-fluorobenzene] Synonym
- 4,4′-Difluorodiphenyl sulfone Synonym
- Bis(p-fluorophenyl) sulfone Synonym
- 4-Fluorophenylsulfone Synonym
- Bis(4-fluorophenyl)sulfone Synonym
- NSC 87584 Synonym
- D 0537 Synonym
- NSC 683542 Synonym
- 4,4′-Sulfonylbis(fluorobenzene) Synonym
- 4,4′-Fluorodiphenyl sulfone Synonym
- 1-Fluoro-4-(4-fluorophenyl)sulfonylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.26 g/mol | CAS Common Chemistry |
| 254.25699999999998 g/mol | RDKit | |
| 254.257 g/mol | RDKit | |
| 254.25 g/mol | chempirical lib | |
| 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 |
| 2.7976 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 58.251800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 254.021306936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 254.26 g/mol. Edit any field — others recompute live.
