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Molecule
4-Fluorophenyl Methyl Sulfone
CAS: 455-15-2 · C7H7FO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 455-15-2
- Molecular Formula
- C7H7FO2S
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
455-15-2
SMILES
CS(=O)(=O)c1ccc(F)cc1
InChI Key
DPJHZJGAGIWXTD-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
Names and Synonyms
- 4-Fluorophenyl Methyl Sulfone Systematic Name
- Benzene, 1-fluoro-4-(methylsulfonyl)- Synonym
- Sulfone, p-fluorophenyl methyl Synonym
- 1-Fluoro-4-(methylsulfonyl)benzene Synonym
- 4-(Methylsulfonyl)fluorobenzene Synonym
- Methyl 4-fluorophenyl sulfone Synonym
- 1-Fluoro-4-methylsulfonylbenzene Synonym
- 4-Fluorophenyl methyl sulfone Synonym
- p-Fluorophenyl methyl sulfone Synonym
- 4-Methylsulfonyl-1-fluorobenzene Synonym
- NSC 226256 Synonym
- 1-Fluoro-4-methanesulfonylbenzene Synonym
- 4-Fluoro-1-(methylsulfonyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| 174.189 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(F)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DPJHZJGAGIWXTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | 4-Fluorophenyl methyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.2292 | RDKit |
| Molar Refractivity | 39.50980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 174.015078684 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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20
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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.
External Resources
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MW = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7FO2S.
