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2-Butanone, 1-[(4-Chlorophenyl)Sulfonyl]-3,3-Dimethyl-
CAS: 207974-06-9 | C12H15ClO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
207974-06-9
Molecular Formula:
C12H15ClO3S
Molecular Mass:
274.77 g/mol
Names and Synonyms:
2-Butanone, 1-[(4-Chlorophenyl)Sulfonyl]-3,3-Dimethyl-
2-Butanone, 1-[(4-chlorophenyl)sulfonyl]-3,3-dimethyl-
1-(4-Chlorobenzenesulfonyl)-3,3-dimethylbutan-2-one
1-(4-Chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one
1-((4-Chlorophenyl)sulfonyl)-3,3-dimethylbutan-2-one
Identifiers:
SMILES:
CC(C)(C)C(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C12H15ClO3S/c1-12(2,3)11(14)8-17(15,16)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
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 | 274.77 g/mol | CAS Common Chemistry |
| 274.769 g/mol | RDKit | |
| 274.04304302 g/mol | RDKit | |
| Canonical SMILES | O=C(CS(=O)(=O)C1=CC=C(Cl)C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15ClO3S/c1-12(2,3)11(14)8-17(15,16)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTIUXIMZIKBBSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butanone, 1-[(4-chlorophenyl)sulfonyl]-3,3-dimethyl- | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.728900000000001 | RDKit |
| Molar Refractivity | 67.96680000000003 | RDKit |
