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Molecule
Bis(Phenylsulfonyl)Methane
CAS: 3406-02-8 · C13H12O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3406-02-8
- Molecular Formula
- C13H12O4S2
- Molecular Mass
- 296.37 g/mol
Identifiers
CAS Registry Number
3406-02-8
SMILES
O=S(=O)(CS(=O)(=O)c1ccccc1)c1ccccc1
InChI Key
QCHNSJNRFSOCLJ-UHFFFAOYSA-N
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
Names and Synonyms
- Bis(Phenylsulfonyl)Methane Synonym
- Benzene, 1,1′-[methylenebis(sulfonyl)]bis- Synonym
- Methane, bis(phenylsulfonyl)- Synonym
- 1,1′-[Methylenebis(sulfonyl)]bis[benzene] Synonym
- Bis(phenylsulfonyl)methane Synonym
- Bis(benzenesulfonyl)methane Synonym
- NSC 47076 Synonym
- (Benzenesulfonyl)methanesulfonylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.37 g/mol | CAS Common Chemistry |
| 296.369 g/mol | RDKit | |
| 296.355 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 296.017700864 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 = 296.37 g/mol. Edit any field — others recompute live.
