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Molecule
1,3-Benzenedisulfonyl Dichloride
CAS: 585-47-7 · C6H4Cl2O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 585-47-7
- Molecular Formula
- C6H4Cl2O4S2
- Molecular Mass
- 275.13 g/mol
Identifiers
CAS Registry Number
585-47-7
SMILES
O=S(=O)(Cl)c1cccc(S(=O)(=O)Cl)c1
InChI Key
ALIQZUMMPOYCIS-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H
Names and Synonyms
- 1,3-Benzenedisulfonyl Dichloride Systematic Name
- 1,3-Benzenedisulfonyl dichloride Synonym
- m-Benzenedisulfonyl chloride Synonym
- 3-(Chlorosulfonyl)benzenesulfonyl chloride Synonym
- m-Phenylenedisulfonyl chloride Synonym
- m-Benzenedisulfonyl dichloride Synonym
- 1,3-Bis(chlorosulfonyl)benzene Synonym
- m-Bis(chlorosulfonyl)benzene Synonym
- 1,3-Benzenedisulfonyl chloride Synonym
- NSC 61429 Synonym
- 1,3-Phenylenebis(sulfonyl chloride) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.13 g/mol | CAS Common Chemistry |
| 275.134 g/mol | RDKit | |
| 275.114 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 273.892805968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 = 275.13 g/mol. Edit any field — others recompute live.
