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Molecule
4-Methylbenzenesulfonyl Fluoride
CAS: 455-16-3 · C7H7FO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 455-16-3
- Molecular Formula
- C7H7FO2S
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
455-16-3
SMILES
Cc1ccc(S(=O)(=O)F)cc1
InChI Key
IZZYABADQVQHLC-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
Names and Synonyms
- 4-Methylbenzenesulfonyl Fluoride Systematic Name
- Benzenesulfonyl fluoride, 4-methyl- Synonym
- p-Toluenesulfonyl fluoride Synonym
- 4-Methylbenzenesulfonyl fluoride Synonym
- Tosyl fluoride Synonym
- p-Methylbenzenesulfonyl fluoride Synonym
- 4-Tolylsulfonyl fluoride Synonym
- Toluene-4-sulfonyl fluoride Synonym
- p-Methylphenylsulfonyl fluoride Synonym
- 4-Methylphenylsulfonyl fluoride Synonym
- NSC 2749 Synonym
- p-Tolylsulfonyl fluoride Synonym
- 1-(Fluorosulfonyl)-4-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 41.5 °C | CAS Common Chemistry |
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| 174.189 g/mol | chempirical lib | |
| 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 |
| 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 |
| 1.6532 | RDKit | |
| Molar Refractivity | 39.472800000000014 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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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Quick conversion
MW = 174.20 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7FO2S.
