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Molecule
3-Cyano-4-Fluorobenzenesulfonyl Chloride
CAS: 351003-23-1 · C7H3ClFNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 351003-23-1
- Molecular Formula
- C7H3ClFNO2S
- Molecular Mass
- 219.62 g/mol
Identifiers
CAS Registry Number
351003-23-1
SMILES
N#Cc1cc(S(=O)(=O)Cl)ccc1F
InChI Key
KDVZADPGGPBAAK-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClFNO2S/c8-13(11,12)6-1-2-7(9)5(3-6)4-10/h1-3H
Names and Synonyms
- 3-Cyano-4-Fluorobenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 3-cyano-4-fluoro- Synonym
- 3-Cyano-4-fluorobenzenesulfonyl chloride Synonym
- 4-Fluoro-3-cyanobenzenesulfonyl chloride Synonym
- 3-Cyano-4-fluorobenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.62 g/mol | CAS Common Chemistry |
| 219.624 g/mol | RDKit | |
| 219.614 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC(=CC=C1F)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClFNO2S/c8-13(11,12)6-1-2-7(9)5(3-6)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KDVZADPGGPBAAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyano-4-fluorobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.93 Ų | RDKit |
| LogP | 1.6248799999999999 | RDKit |
| 1.6249 | RDKit | |
| 1.63 | chempirical lib | |
| Molar Refractivity | 44.153800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.955705236 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 |
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200 ppm
180
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20
0 ppm
| 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 = 219.62 g/mol. Edit any field — others recompute live.
