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Molecule
4,4′-Bis[(4-Chlorophenyl)Sulfonyl]-1,1′-Biphenyl
CAS: 22287-56-5 · C24H16Cl2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22287-56-5
- Molecular Formula
- C24H16Cl2O4S2
- Molecular Mass
- 503.43 g/mol
Identifiers
CAS Registry Number
22287-56-5
SMILES
O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1
InChI Key
OZUNPRDEUXITBO-UHFFFAOYSA-N
InChI
InChI=1S/C24H16Cl2O4S2/c25-19-5-13-23(14-6-19)31(27,28)21-9-1-17(2-10-21)18-3-11-22(12-4-18)32(29,30)24-15-7-20(26)8-16-24/h1-16H
Names and Synonyms
- 4,4′-Bis[(4-Chlorophenyl)Sulfonyl]-1,1′-Biphenyl Systematic Name
- 1,1′-Biphenyl, 4,4′-bis[(4-chlorophenyl)sulfonyl]- Synonym
- Biphenyl, 4,4′-bis[(p-chlorophenyl)sulfonyl]- Synonym
- 4,4′-Bis[(4-chlorophenyl)sulfonyl]-1,1′-biphenyl Synonym
- 4,4′-Bis[(4-chlorophenyl)sulfonyl]biphenyl Synonym
- 4,4′-Bis(p-chlorophenylsulfonyl)biphenyl Synonym
- 1-(4-Chlorophenyl)sulfonyl-4-[4-(4-chlorophenyl)sulfonylphenyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 503.43 g/mol | CAS Common Chemistry |
| 503.4280000000001 g/mol | RDKit | |
| 503.428 g/mol | RDKit | |
| 503.408 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(Cl)C=C1)C2=CC=C(C=C2)C=3C=CC(=CC3)S(=O)(=O)C4=CC=C(Cl)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H16Cl2O4S2/c25-19-5-13-23(14-6-19)31(27,28)21-9-1-17(2-10-21)18-3-11-22(12-4-18)32(29,30)24-15-7-20(26)8-16-24/h1-16H | CAS Common Chemistry |
| InChI Key | InChIKey=OZUNPRDEUXITBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′-Bis[(4-chlorophenyl)sulfonyl]-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 68.28 Ų | RDKit |
| LogP | 6.326000000000005 | RDKit |
| 6.326 | RDKit | |
| Molar Refractivity | 125.68559999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 501.986706352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 503.43 g/mol. Edit any field — others recompute live.
