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4-Fluorophenyl Methyl Sulfone
CAS: 455-15-2 | C7H7FO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
455-15-2
Molecular Formula:
C7H7FO2S
Molecular Mass:
174.20 g/mol
Names and Synonyms:
4-Fluorophenyl Methyl Sulfone
Benzene, 1-fluoro-4-(methylsulfonyl)-
Sulfone, p-fluorophenyl methyl
1-Fluoro-4-(methylsulfonyl)benzene
4-(Methylsulfonyl)fluorobenzene
Methyl 4-fluorophenyl sulfone
1-Fluoro-4-methylsulfonylbenzene
4-Fluorophenyl methyl sulfone
p-Fluorophenyl methyl sulfone
4-Methylsulfonyl-1-fluorobenzene
NSC 226256
1-Fluoro-4-methanesulfonylbenzene
4-Fluoro-1-(methylsulfonyl)benzene
Identifiers:
SMILES:
CS(=O)(=O)c1ccc(F)cc1
InChI:
InChI=1S/C7H7FO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
Key Properties
Melting Point
77-78 °C
CAS Common Chemistry
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 | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| 174.015078684 g/mol | RDKit | |
| 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 | RDKit |
