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Molecule
Diphenyl Sulfone
CAS: 127-63-9 · C12H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 127-63-9
- Molecular Formula
- C12H10O2S
- Molecular Mass
- 218.28 g/mol
Identifiers
CAS Registry Number
127-63-9
SMILES
O=S(=O)(c1ccccc1)c1ccccc1
InChI Key
KZTYYGOKRVBIMI-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
Names and Synonyms
- Diphenyl Sulfone Synonym
- Benzene, 1,1′-sulfonylbis- Synonym
- Phenyl sulfone Synonym
- 1,1′-Sulfonylbis[benzene] Synonym
- Diphenyl sulfone Synonym
- Diphenyl sulphone Synonym
- DPS Synonym
- Phenyl sulphone Synonym
- Sulfobenzide Synonym
- NSC 627706 Synonym
- NSC 6780 Synonym
- Sulfonyldibenzene Synonym
- 1,1′-Sulfonyldibenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.28 g/mol | CAS Common Chemistry |
| 218.277 g/mol | RDKit | |
| 218.27 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diphenyl_sulfone | CAS Common Chemistry |
| Boiling Point | 279 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=KZTYYGOKRVBIMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128.5 °C | CAS Common Chemistry |
| Name | Phenyl sulfone | CAS Common Chemistry |
| Diphenyl sulfone | CAS Common Chemistry | |
| Heavy Atom Count | 15 | 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 | 2.519400000000001 | RDKit |
| 2.5194 | RDKit | |
| 2.31 | chempirical lib | |
| Molar Refractivity | 58.335800000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.04015056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 218.28 g/mol. Edit any field — others recompute live.
