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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
Names and Synonyms:
2,3,4,5,6-Pentafluorobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 2,3,4,5,6-pentafluoro-
Benzenesulfonyl chloride, pentafluoro-
2,3,4,5,6-Pentafluorobenzenesulfonyl chloride
Pentafluorobenzenesulfonyl chloride
Pentafluorophenylsulfonyl chloride
NSC 96998
Pentafluororbenzenesulfonyl chloride
2,3,4,5,6-Pentafluorobenzene-1-sulfonyl chloride
Perfluorobenzenesulfonyl chloride
2,3,4,5,6-Pentafluorophenylsulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C6ClF5O2S/c7-15(13,14)6-4(11)2(9)1(8)3(10)5(6)12
Key Properties
Boiling Point
210.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.57 g/mol | CAS Common Chemistry |
| 266.57399999999996 g/mol | RDKit | |
| 265.92276902000003 g/mol | RDKit | |
| 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 | RDKit |
