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Molecule
1-[(4-Chlorophenyl)Sulfonyl]-2-Propanone
CAS: 5000-48-6 · C9H9ClO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5000-48-6
- Molecular Formula
- C9H9ClO3S
- Molecular Mass
- 232.69 g/mol
Identifiers
CAS Registry Number
5000-48-6
SMILES
CC(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChI Key
BRDBHPZILGTBFY-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO3S/c1-7(11)6-14(12,13)9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
Names and Synonyms
- 1-[(4-Chlorophenyl)Sulfonyl]-2-Propanone Systematic Name
- 2-Propanone, 1-[(4-chlorophenyl)sulfonyl]- Synonym
- 2-Propanone, 1-[(p-chlorophenyl)sulfonyl]- Synonym
- 1-[(4-Chlorophenyl)sulfonyl]-2-propanone Synonym
- (p-Chlorophenylsulfonyl)acetone Synonym
- 1-(4-Chlorophenylsulfonyl)propan-2-one Synonym
- 1-(4-Chlorobenzenesulfonyl)propan-2-one Synonym
- 1-[(4-Chlorophenyl)sulfonyl]acetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.69 g/mol | CAS Common Chemistry |
| 232.68800000000002 g/mol | RDKit | |
| 232.688 g/mol | RDKit | |
| 232.678 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C)CS(=O)(=O)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO3S/c1-7(11)6-14(12,13)9-4-2-8(10)3-5-9/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BRDBHPZILGTBFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-[(4-Chlorophenyl)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 | 1.7027000000000003 | RDKit |
| 1.7027 | RDKit | |
| Molar Refractivity | 54.18580000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 231.996092828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 232.69 g/mol. Edit any field — others recompute live.
