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Molecule
4′-Chloro[1,1′-Biphenyl]-4-Sulfonyl Chloride
CAS: 20443-74-7 · C12H8Cl2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20443-74-7
- Molecular Formula
- C12H8Cl2O2S
- Molecular Mass
- 287.17 g/mol
Identifiers
CAS Registry Number
20443-74-7
SMILES
O=S(=O)(Cl)c1ccc(-c2ccc(Cl)cc2)cc1
InChI Key
NWYUSJMIHFIMTA-UHFFFAOYSA-N
InChI
InChI=1S/C12H8Cl2O2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H
Names and Synonyms
- 4′-Chloro[1,1′-Biphenyl]-4-Sulfonyl Chloride Synonym
- [1,1′-Biphenyl]-4-sulfonyl chloride, 4′-chloro- Synonym
- 4-Biphenylsulfonyl chloride, 4′-chloro- Synonym
- 4′-Chloro[1,1′-biphenyl]-4-sulfonyl chloride Synonym
- 4′-Chloro-4-biphenylsulfonyl chloride Synonym
- 4-(4-Chlorophenyl)benzenesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.17 g/mol | CAS Common Chemistry |
| 287.16700000000003 g/mol | RDKit | |
| 287.167 g/mol | RDKit | |
| 287.154 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(C=C1)C=2C=CC(Cl)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Cl2O2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=NWYUSJMIHFIMTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-106 °C | CAS Common Chemistry |
| Name | 4′-Chloro[1,1′-biphenyl]-4-sulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.9345000000000026 | RDKit |
| 3.9345 | RDKit | |
| Molar Refractivity | 69.92680000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 285.96220585599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 287.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8Cl2O2S.
