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Molecule
[1,1′-Biphenyl]-4-Sulfonyl Chloride
CAS: 1623-93-4 · C12H9ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1623-93-4
- Molecular Formula
- C12H9ClO2S
- Molecular Mass
- 252.72 g/mol
Identifiers
CAS Registry Number
1623-93-4
SMILES
O=S(=O)(Cl)c1ccc(-c2ccccc2)cc1
InChI Key
ALBQXDHCMLLQMB-UHFFFAOYSA-N
InChI
InChI=1S/C12H9ClO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
Names and Synonyms
- [1,1′-Biphenyl]-4-Sulfonyl Chloride Synonym
- [1,1′-Biphenyl]-4-sulfonyl chloride Synonym
- 4-Biphenylsulfonyl chloride Synonym
- 4-(Chlorosulfonyl)biphenyl Synonym
- p-Phenylbenzenesulfonyl chloride Synonym
- (4-Biphenylyl)sulfonyl chloride Synonym
- 4-Phenylbenzenesulfonic acid chloride Synonym
- 4-Phenylbenzenesulfonyl chloride Synonym
- p-Biphenylsulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.72 g/mol | CAS Common Chemistry |
| 252.72200000000004 g/mol | RDKit | |
| 252.722 g/mol | RDKit | |
| 252.712 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=ALBQXDHCMLLQMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4-sulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.2811000000000012 | RDKit |
| 3.2811 | RDKit | |
| Molar Refractivity | 64.91680000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.001178208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
External Resources
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MW = 252.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9ClO2S.
