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[1,1′-Biphenyl]-4,4′-Disulfonyl Dichloride
CAS: 3406-84-6 | C12H8Cl2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3406-84-6
Molecular Formula:
C12H8Cl2O4S2
Molecular Mass:
351.23 g/mol
Names and Synonyms:
[1,1′-Biphenyl]-4,4′-Disulfonyl Dichloride
[1,1′-Biphenyl]-4,4′-disulfonyl dichloride
4,4′-Biphenyldisulfonyl chloride
4,4′-Biphenylylenedisulfonyl chloride
4,4′-Bis(chlorosulfonyl)biphenyl
NSC 2062
4,4′-Biphenyldisulfonic acid dichloride
4,4′-Biphenylenedisulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc(-c2ccc(S(=O)(=O)Cl)cc2)cc1
InChI:
InChI=1S/C12H8Cl2O4S2/c13-19(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(14,17)18/h1-8H
Key Properties
Melting Point
203 °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 | 351.23 g/mol | CAS Common Chemistry |
| 351.2320000000001 g/mol | RDKit | |
| 349.924106096 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(C=C1)C=2C=CC(=CC2)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Cl2O4S2/c13-19(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(14,17)18/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=OTFAWEIFBPUXOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4,4′-disulfonyl dichloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.28 Ų | RDKit |
| LogP | 3.2086000000000015 | RDKit |
| Molar Refractivity | 77.95560000000002 | RDKit |
