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Molecule
2-Butanone, 1-[(4-Chlorophenyl)Sulfonyl]-3,3-Dimethyl-
CAS: 207974-06-9 · C12H15ClO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 207974-06-9
- Molecular Formula
- C12H15ClO3S
- Molecular Mass
- 274.77 g/mol
Identifiers
CAS Registry Number
207974-06-9
SMILES
CC(C)(C)C(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChI Key
XTIUXIMZIKBBSU-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Butanone, 1-[(4-Chlorophenyl)Sulfonyl]-3,3-Dimethyl- Synonym
- 2-Butanone, 1-[(4-chlorophenyl)sulfonyl]-3,3-dimethyl- Synonym
- 1-(4-Chlorobenzenesulfonyl)-3,3-dimethylbutan-2-one Synonym
- 1-(4-Chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one Synonym
- 1-((4-Chlorophenyl)sulfonyl)-3,3-dimethylbutan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.77 g/mol | CAS Common Chemistry |
| 274.769 g/mol | RDKit | |
| 274.759 g/mol | chempirical lib | |
| 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 |
| 2.7289 | RDKit | |
| Molar Refractivity | 67.96680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 274.04304302 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 274.77 g/mol. Edit any field — others recompute live.
