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1-(6-Methylpyridin-3-Yl)-2-[4-(Methylsulfonyl)Phenyl]Ethanone
CAS: 221615-75-4 | C15H15NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
221615-75-4
Molecular Formula:
C15H15NO3S
Molecular Mass:
289.36 g/mol
Names and Synonyms:
1-(6-Methylpyridin-3-Yl)-2-[4-(Methylsulfonyl)Phenyl]Ethanone
Ethanone, 1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]-
1-(6-Methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]ethanone
1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone
2-(4-Mesylphenyl)-1-(6-methylpyridin-3-yl)-ethan-1-one
Identifiers:
SMILES:
Cc1ccc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cn1
InChI:
InChI=1S/C15H15NO3S/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(8-5-12)20(2,18)19/h3-8,10H,9H2,1-2H3
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 |
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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 | 289.36 g/mol | CAS Common Chemistry |
| 289.356 g/mol | RDKit | |
| 289.07726434000006 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CN=C(C=C1)C)CC2=CC=C(C=C2)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO3S/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(8-5-12)20(2,18)19/h3-8,10H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YBFHILNBYXCJKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.1 Ų | RDKit |
| LogP | 2.2189200000000007 | RDKit |
| Molar Refractivity | 76.56030000000004 | RDKit |
