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1,3-Benzenedisulfonyl Dichloride
CAS: 585-47-7 | C6H4Cl2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
585-47-7
Molecular Formula:
C6H4Cl2O4S2
Molecular Mass:
275.13 g/mol
Names and Synonyms:
1,3-Benzenedisulfonyl Dichloride
1,3-Benzenedisulfonyl dichloride
m-Benzenedisulfonyl chloride
3-(Chlorosulfonyl)benzenesulfonyl chloride
m-Phenylenedisulfonyl chloride
m-Benzenedisulfonyl dichloride
1,3-Bis(chlorosulfonyl)benzene
m-Bis(chlorosulfonyl)benzene
1,3-Benzenedisulfonyl chloride
NSC 61429
1,3-Phenylenebis(sulfonyl chloride)
Identifiers:
SMILES:
O=S(=O)(Cl)c1cccc(S(=O)(=O)Cl)c1
InChI:
InChI=1S/C6H4Cl2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H
Key Properties
Melting Point
63 °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 | 275.13 g/mol | CAS Common Chemistry |
| 275.134 g/mol | RDKit | |
| 273.892805968 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=CC(=C1)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ALIQZUMMPOYCIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | 1,3-Benzenedisulfonyl dichloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.28 Ų | RDKit |
| LogP | 1.5416 | RDKit |
| Molar Refractivity | 52.51960000000002 | RDKit |
