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Molecule
Diphenyl Sulfoxide
CAS: 945-51-7 · C12H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 945-51-7
- Molecular Formula
- C12H10OS
- Molecular Mass
- 202.28 g/mol
Identifiers
CAS Registry Number
945-51-7
SMILES
O=S(c1ccccc1)c1ccccc1
InChI Key
JJHHIJFTHRNPIK-UHFFFAOYSA-N
InChI
InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
Names and Synonyms
- Diphenyl Sulfoxide Common Name
- Phenyl sulfoxide Synonym
- 1,1′-Sulfinylbis[benzene] Synonym
- Diphenyl sulfoxide Synonym
- NSC 630195 Synonym
- NSC 6779 Synonym
- Sulfinyldibenzene Synonym
- (Benzenesulfinyl)benzene Synonym
- Benzene, 1,1′-sulfinylbis- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.28 g/mol | CAS Common Chemistry |
| 202.278 g/mol | RDKit | |
| 202.271 g/mol | chempirical lib | |
| Boiling Point | 340 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=JJHHIJFTHRNPIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71.2 °C | CAS Common Chemistry |
| Name | Diphenyl sulfoxide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.853300000000001 | RDKit |
| 2.8533 | RDKit | |
| 2.6 | chempirical lib | |
| Molar Refractivity | 57.558400000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.04523594 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 202.28 g/mol. Edit any field — others recompute live.
