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Bis(Phenylsulfonyl)Methane
CAS: 3406-02-8 | C13H12O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3406-02-8
Molecular Formula:
C13H12O4S2
Molecular Mass:
296.37 g/mol
Names and Synonyms:
Bis(Phenylsulfonyl)Methane
Benzene, 1,1′-[methylenebis(sulfonyl)]bis-
Methane, bis(phenylsulfonyl)-
1,1′-[Methylenebis(sulfonyl)]bis[benzene]
Bis(phenylsulfonyl)methane
Bis(benzenesulfonyl)methane
NSC 47076
(Benzenesulfonyl)methanesulfonylbenzene
Identifiers:
SMILES:
O=S(=O)(CS(=O)(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C13H12O4S2/c14-18(15,12-7-3-1-4-8-12)11-19(16,17)13-9-5-2-6-10-13/h1-10H,11H2
Key Properties
Melting Point
118-119 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 296.37 g/mol | CAS Common Chemistry |
| 296.369 g/mol | RDKit | |
| 296.017700864 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)CS(=O)(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O4S2/c14-18(15,12-7-3-1-4-8-12)11-19(16,17)13-9-5-2-6-10-13/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QCHNSJNRFSOCLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | Bis(phenylsulfonyl)methane | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.28 Ų | RDKit |
| LogP | 1.8917 | RDKit |
| Molar Refractivity | 72.12260000000003 | RDKit |
