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Molecule
1-[(4-Methylphenyl)Sulfonyl]-2-Propanone
CAS: 5366-49-4 · C10H12O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5366-49-4
- Molecular Formula
- C10H12O3S
- Molecular Mass
- 212.27 g/mol
Identifiers
CAS Registry Number
5366-49-4
SMILES
CC(=O)CS(=O)(=O)c1ccc(C)cc1
InChI Key
NDQXJNHOGLQSMB-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3S/c1-8-3-5-10(6-4-8)14(12,13)7-9(2)11/h3-6H,7H2,1-2H3
Names and Synonyms
- 1-[(4-Methylphenyl)Sulfonyl]-2-Propanone Synonym
- 2-Propanone, 1-[(4-methylphenyl)sulfonyl]- Synonym
- 2-Propanone, 1-(p-tolylsulfonyl)- Synonym
- 2-Propanone, p-tolylsulfonyl- Synonym
- 1-[(4-Methylphenyl)sulfonyl]-2-propanone Synonym
- (p-Tolylsulfonyl)acetone Synonym
- 1-Tosyl-2-propanone Synonym
- 1-(4-Toluenesulfonyl)-2-propanone Synonym
- Tosylacetone Synonym
- 1-(4-Tolylsulfonyl)propan-2-one Synonym
- 1-[(4-Methylphenyl)sulfonyl]acetone Synonym
- 1-(p-Tolylsulfonyl)propan-2-one Synonym
- 1-(4-Methylphenyl)sulfonyl-2-propanone Synonym
- 1-(4-Methylbenzenesulfonyl)propan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.27 g/mol | CAS Common Chemistry |
| 212.263 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C)CS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3S/c1-8-3-5-10(6-4-8)14(12,13)7-9(2)11/h3-6H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDQXJNHOGLQSMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | 1-[(4-Methylphenyl)sulfonyl]-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 1.35772 | RDKit |
| 1.3577 | RDKit | |
| Molar Refractivity | 53.91280000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 212.050715244 g/mol | RDKit |
| Boiling Point | 167 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 212.27 g/mol. Edit any field — others recompute live.
