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Molecule
5-Chloro-2,4-Difluorobenzenesulfonyl Chloride
CAS: 13656-57-0 · C6H2Cl2F2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13656-57-0
- Molecular Formula
- C6H2Cl2F2O2S
- Molecular Mass
- 247.05 g/mol
Identifiers
CAS Registry Number
13656-57-0
SMILES
O=S(=O)(Cl)c1cc(Cl)c(F)cc1F
InChI Key
XMNXVDULKLCZFG-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl2F2O2S/c7-3-1-6(13(8,11)12)5(10)2-4(3)9/h1-2H
Names and Synonyms
- 5-Chloro-2,4-Difluorobenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 5-chloro-2,4-difluoro- Synonym
- 5-Chloro-2,4-difluorobenzenesulfonyl chloride Synonym
- 5-Chloro-2,4-difluorophenylsulfonyl chloride Synonym
- 2,4-Difluoro-5-chlorobenzenesulfonyl chloride Synonym
- 5-Chloro-2,4-difluorobenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.05 g/mol | CAS Common Chemistry |
| 247.04899999999998 g/mol | RDKit | |
| 247.049 g/mol | RDKit | |
| 247.036 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(Cl)=C(F)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl2F2O2S/c7-3-1-6(13(8,11)12)5(10)2-4(3)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=XMNXVDULKLCZFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-2,4-difluorobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.5457 | RDKit |
| Molar Refractivity | 44.4068 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 245.912062104 g/mol | RDKit |
| Boiling Point | 97-98 °C @ 3.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 247.05 g/mol. Edit any field — others recompute live.
