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Molecule
4-Chlorophenyl Phenyl Sulfone
CAS: 80-00-2 · C12H9ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-00-2
- Molecular Formula
- C12H9ClO2S
- Molecular Mass
- 252.72 g/mol
Identifiers
CAS Registry Number
80-00-2
SMILES
O=S(=O)(c1ccccc1)c1ccc(Cl)cc1
InChI Key
OFCFYWOKHPOXKF-UHFFFAOYSA-N
InChI
InChI=1S/C12H9ClO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H
Names and Synonyms
- 4-Chlorophenyl Phenyl Sulfone Systematic Name
- Benzene, 1-chloro-4-(phenylsulfonyl)- Synonym
- Sulfone, p-chlorophenyl phenyl Synonym
- 1-Chloro-4-(phenylsulfonyl)benzene Synonym
- R 242 Synonym
- 4-Chlorodiphenyl sulfone Synonym
- p-Chlorophenyl phenyl sulfone Synonym
- Sulphenone Synonym
- 4-Chlorophenyl phenyl sulfone Synonym
- Sulfenon Synonym
- p-Chlorodiphenyl sulfone Synonym
- NSC 404335 Synonym
- 1-(Benzenesulfonyl)-4-chlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.72 g/mol | CAS Common Chemistry |
| 252.72199999999998 g/mol | RDKit | |
| 252.722 g/mol | RDKit | |
| 252.712 g/mol | chempirical lib | |
| Boiling Point | 382-386 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=OFCFYWOKHPOXKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | 4-Chlorophenyl phenyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.1728000000000023 | RDKit |
| 3.1728 | RDKit | |
| 2.88 | chempirical lib | |
| Molar Refractivity | 63.34580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.001178208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 252.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9ClO2S.
