Back to Search
4-Methylbenzenesulfonyl Fluoride
CAS: 455-16-3 | C7H7FO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
455-16-3
Molecular Formula:
C7H7FO2S
Molecular Mass:
174.20 g/mol
Names and Synonyms:
4-Methylbenzenesulfonyl Fluoride
Benzenesulfonyl fluoride, 4-methyl-
p-Toluenesulfonyl fluoride
4-Methylbenzenesulfonyl fluoride
Tosyl fluoride
p-Methylbenzenesulfonyl fluoride
4-Tolylsulfonyl fluoride
Toluene-4-sulfonyl fluoride
p-Methylphenylsulfonyl fluoride
4-Methylphenylsulfonyl fluoride
NSC 2749
p-Tolylsulfonyl fluoride
1-(Fluorosulfonyl)-4-methylbenzene
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)F)cc1
InChI:
InChI=1S/C7H7FO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
Key Properties
Boiling Point
112 °C
CAS Common Chemistry
Melting Point
41.5 °C
CAS Common Chemistry
Density
1.23 g/cm³
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 | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.233 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 112 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(F)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZZYABADQVQHLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41.5 °C | CAS Common Chemistry |
| Name | 4-Methylbenzenesulfonyl fluoride | 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 | 1.6532200000000001 | RDKit |
| Molar Refractivity | 39.472800000000014 | RDKit |
