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Molecule
4-Fluorobenzenesulfonyl Chloride
CAS: 349-88-2 · C6H4ClFO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 349-88-2
- Molecular Formula
- C6H4ClFO2S
- Molecular Mass
- 194.61 g/mol
Identifiers
CAS Registry Number
349-88-2
SMILES
O=S(=O)(Cl)c1ccc(F)cc1
InChI Key
BFXHJFKKRGVUMU-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClFO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H
Names and Synonyms
- 4-Fluorobenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 4-fluoro- Synonym
- Benzenesulfonyl chloride, p-fluoro- Synonym
- 4-Fluorobenzenesulfonyl chloride Synonym
- p-Fluorobenzenesulfonyl chloride Synonym
- 4-Fluorophenylsulfonyl chloride Synonym
- p-Fluorophenylsulfonyl chloride Synonym
- NSC 140128 Synonym
- 4-Fluorobenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.61 g/mol | CAS Common Chemistry |
| 194.614 g/mol | RDKit | |
| 194.604 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClFO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BFXHJFKKRGVUMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 4-Fluorobenzenesulfonyl chloride | 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 | 1.7531999999999999 | RDKit |
| 1.7532 | RDKit | |
| Molar Refractivity | 39.438800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.960456268 g/mol | RDKit |
| Boiling Point | 89-89.5 °C @ 0.5 Torr | CAS Common Chemistry |
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 |
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200 ppm
180
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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 = 194.61 g/mol. Edit any field — others recompute live.
