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Molecule
2-Fluoro-5-Methylbenzenesulfonyl Chloride
CAS: 870704-14-6 · C7H6ClFO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 870704-14-6
- Molecular Formula
- C7H6ClFO2S
- Molecular Mass
- 208.64 g/mol
Identifiers
CAS Registry Number
870704-14-6
SMILES
Cc1ccc(F)c(S(=O)(=O)Cl)c1
InChI Key
MOZTWWZAQLPJMT-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClFO2S/c1-5-2-3-6(9)7(4-5)12(8,10)11/h2-4H,1H3
Names and Synonyms
- 2-Fluoro-5-Methylbenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 2-fluoro-5-methyl- Synonym
- 2-Fluoro-5-methylbenzenesulfonyl chloride Synonym
- 2-Fluoro-5-methylbenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.64 g/mol | CAS Common Chemistry |
| 208.64100000000002 g/mol | RDKit | |
| 208.641 g/mol | RDKit | |
| 208.631 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(=CC=C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClFO2S/c1-5-2-3-6(9)7(4-5)12(8,10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOZTWWZAQLPJMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-5-methylbenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.06162 | RDKit |
| 2.0616 | RDKit | |
| Molar Refractivity | 44.17580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 207.976106332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 208.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClFO2S.
