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Molecule
2,3,4,5,6-Pentafluorobenzenesulfonyl Chloride
CAS: 832-53-1 · C6ClF5O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 832-53-1
- Molecular Formula
- C6ClF5O2S
- Molecular Mass
- 266.57 g/mol
Identifiers
CAS Registry Number
832-53-1
SMILES
O=S(=O)(Cl)c1c(F)c(F)c(F)c(F)c1F
InChI Key
UOJCTEGNHXRPKO-UHFFFAOYSA-N
InChI
InChI=1S/C6ClF5O2S/c7-15(13,14)6-4(11)2(9)1(8)3(10)5(6)12
Names and Synonyms
- 2,3,4,5,6-Pentafluorobenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 2,3,4,5,6-pentafluoro- Synonym
- Benzenesulfonyl chloride, pentafluoro- Synonym
- 2,3,4,5,6-Pentafluorobenzenesulfonyl chloride Synonym
- Pentafluorobenzenesulfonyl chloride Synonym
- Pentafluorophenylsulfonyl chloride Synonym
- NSC 96998 Synonym
- Pentafluororbenzenesulfonyl chloride Synonym
- 2,3,4,5,6-Pentafluorobenzene-1-sulfonyl chloride Synonym
- Perfluorobenzenesulfonyl chloride Synonym
- 2,3,4,5,6-Pentafluorophenylsulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.57 g/mol | CAS Common Chemistry |
| 266.57399999999996 g/mol | RDKit | |
| 266.574 g/mol | RDKit | |
| 266.564 g/mol | chempirical lib | |
| Boiling Point | 210.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6ClF5O2S/c7-15(13,14)6-4(11)2(9)1(8)3(10)5(6)12 | CAS Common Chemistry |
| InChI Key | InChIKey=UOJCTEGNHXRPKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,4,5,6-Pentafluorobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.3096 | RDKit |
| Molar Refractivity | 39.270799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 265.92276902000003 g/mol | RDKit |
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.
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MW = 266.57 g/mol. Edit any field — others recompute live.
