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1-[(4-Methylphenyl)Sulfonyl]-2-Propanone
CAS: 5366-49-4 | C10H12O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5366-49-4
Molecular Formula:
C10H12O3S
Molecular Mass:
212.27 g/mol
Names and Synonyms:
1-[(4-Methylphenyl)Sulfonyl]-2-Propanone
2-Propanone, 1-[(4-methylphenyl)sulfonyl]-
2-Propanone, 1-(p-tolylsulfonyl)-
2-Propanone, p-tolylsulfonyl-
1-[(4-Methylphenyl)sulfonyl]-2-propanone
(p-Tolylsulfonyl)acetone
1-Tosyl-2-propanone
1-(4-Toluenesulfonyl)-2-propanone
Tosylacetone
1-(4-Tolylsulfonyl)propan-2-one
1-[(4-Methylphenyl)sulfonyl]acetone
1-(p-Tolylsulfonyl)propan-2-one
1-(4-Methylphenyl)sulfonyl-2-propanone
1-(4-Methylbenzenesulfonyl)propan-2-one
Identifiers:
SMILES:
CC(=O)CS(=O)(=O)c1ccc(C)cc1
InChI:
InChI=1S/C10H12O3S/c1-8-3-5-10(6-4-8)14(12,13)7-9(2)11/h3-6H,7H2,1-2H3
Key Properties
Boiling Point
167 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
51 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.27 g/mol | CAS Common Chemistry |
| 212.050715244 g/mol | RDKit | |
| Boiling Point | 167 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 53.91280000000003 | RDKit |
