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Molecule
Benzenesulfonyl Fluoride
CAS: 368-43-4 · C6H5FO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 368-43-4
- Molecular Formula
- C6H5FO2S
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
368-43-4
SMILES
O=S(=O)(F)c1ccccc1
InChI Key
IDIPWEYIBKUDNY-UHFFFAOYSA-N
InChI
InChI=1S/C6H5FO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Benzenesulfonyl Fluoride Common Name
- Benzenesulfonyl fluoride Synonym
- Phenylsulfonyl fluoride Synonym
- NSC 8543 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.169 g/mol | RDKit | |
| 160.162 g/mol | chempirical lib | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3286 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 203.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(F)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=IDIPWEYIBKUDNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonyl fluoride | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.3448000000000002 | RDKit |
| 1.3448 | RDKit | |
| Molar Refractivity | 34.73580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 159.99942862 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
160
140
120
100
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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.
External Resources
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MW = 160.17 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
