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Molecule
Dibenzothiophene Sulfone
CAS: 1016-05-3 · C12H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1016-05-3
- Molecular Formula
- C12H8O2S
- Molecular Mass
- 216.26 g/mol
Identifiers
CAS Registry Number
1016-05-3
SMILES
O=S1(=O)c2ccccc2-c2ccccc21
InChI Key
IKJFYINYNJYDTA-UHFFFAOYSA-N
InChI
InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H
Names and Synonyms
- Dibenzothiophene Sulfone Synonym
- Dibenzothiophene, 5,5-dioxide Synonym
- Dibenzothiophene sulfone Synonym
- Diphenylene sulfone Synonym
- Dibenzothiophene S,S-dioxide Synonym
- Dibenzothiophene dioxide Synonym
- Dibenzosulfolane Synonym
- NSC 406519 Synonym
- NSC 627707 Synonym
- Dibenzo[b,d]thiophene 5,5-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.26 g/mol | CAS Common Chemistry |
| 216.26099999999997 g/mol | RDKit | |
| 216.261 g/mol | RDKit | |
| 216.254 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)C=2C=CC=CC2C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=IKJFYINYNJYDTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C | CAS Common Chemistry |
| Name | Dibenzothiophene sulfone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.4998000000000005 | RDKit |
| 2.4998 | RDKit | |
| Molar Refractivity | 57.32980000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.024500496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 216.26 g/mol. Edit any field — others recompute live.
