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Dibenzothiophene Sulfone
CAS: 1016-05-3 | C12H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1016-05-3
Molecular Formula:
C12H8O2S
Molecular Mass:
216.26 g/mol
Names and Synonyms:
Dibenzothiophene Sulfone
Dibenzothiophene, 5,5-dioxide
Dibenzothiophene sulfone
Diphenylene sulfone
Dibenzothiophene S,S-dioxide
Dibenzothiophene dioxide
Dibenzosulfolane
NSC 406519
NSC 627707
Dibenzo[b,d]thiophene 5,5-dioxide
Identifiers:
SMILES:
O=S1(=O)c2ccccc2-c2ccccc21
InChI:
InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H
Key Properties
Melting Point
229-230 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
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 | 216.26 g/mol | CAS Common Chemistry |
| 216.26099999999997 g/mol | RDKit | |
| 216.024500496 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 57.32980000000003 | RDKit |
