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Molecule
Methyl P-Tolyl Sulfone
CAS: 3185-99-7 · C8H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3185-99-7
- Molecular Formula
- C8H10O2S
- Molecular Mass
- 170.23 g/mol
Identifiers
CAS Registry Number
3185-99-7
SMILES
Cc1ccc(S(C)(=O)=O)cc1
InChI Key
YYDNBUBMBZRNQQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3
Names and Synonyms
- Methyl P-Tolyl Sulfone Common Name
- Benzene, 1-methyl-4-(methylsulfonyl)- Synonym
- Sulfone, methyl p-tolyl Synonym
- 1-Methyl-4-(methylsulfonyl)benzene Synonym
- p-Tolyl methyl sulfone Synonym
- Methyl p-tolyl sulfone Synonym
- Methyl 4-methylphenyl sulfone Synonym
- Methyl 4-tolyl sulfone Synonym
- p-(Methylsulfonyl)toluene Synonym
- (p-Tolylsulfonyl)methane Synonym
- 4-Methylsulfonyltoluene Synonym
- Methyl p-methylphenyl sulfone Synonym
- NSC 2722 Synonym
- NSC 29038 Synonym
- 4-Methylphenyl methyl sulfone Synonym
- 1-(Methylsulfonyl)-4-methylbenzene Synonym
- 4-Methylsulfonyl-1-methylbenzene Synonym
- 4-(Methanesulfonyl)toluene Synonym
- 1-Methanesulfonyl-4-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.23 g/mol | CAS Common Chemistry |
| 170.233 g/mol | RDKit | |
| 170.226 g/mol | chempirical lib | |
| Boiling Point | 90 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YYDNBUBMBZRNQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Methyl p-tolyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.39852 | RDKit |
| 1.3985 | RDKit | |
| Molar Refractivity | 44.28880000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 170.04015056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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 = 170.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O2S.
