Back to Search
Molecule
[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
Identifiers
CAS Registry Number
3406-84-6
SMILES
O=S(=O)(Cl)c1ccc(-c2ccc(S(=O)(=O)Cl)cc2)cc1
InChI Key
OTFAWEIFBPUXOH-UHFFFAOYSA-N
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
Names and Synonyms
- [1,1′-Biphenyl]-4,4′-Disulfonyl Dichloride Synonym
- [1,1′-Biphenyl]-4,4′-disulfonyl dichloride Synonym
- 4,4′-Biphenyldisulfonyl chloride Synonym
- 4,4′-Biphenylylenedisulfonyl chloride Synonym
- 4,4′-Bis(chlorosulfonyl)biphenyl Synonym
- NSC 2062 Synonym
- 4,4′-Biphenyldisulfonic acid dichloride Synonym
- 4,4′-Biphenylenedisulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.23 g/mol | CAS Common Chemistry |
| 351.2320000000001 g/mol | RDKit | |
| 351.232 g/mol | RDKit | |
| 351.212 g/mol | chempirical lib | |
| 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 |
| 3.2086 | RDKit | |
| 3.47 | chempirical lib | |
| Molar Refractivity | 77.95560000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 349.924106096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 351.23 g/mol. Edit any field — others recompute live.
