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Molecule
4,4′-Oxybis[Benzenesulfonyl Chloride]
CAS: 121-63-1 · C12H8Cl2O5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-63-1
- Molecular Formula
- C12H8Cl2O5S2
- Molecular Mass
- 367.23 g/mol
Identifiers
CAS Registry Number
121-63-1
SMILES
O=S(=O)(Cl)c1ccc(Oc2ccc(S(=O)(=O)Cl)cc2)cc1
InChI Key
HJKXLQIPODSWMB-UHFFFAOYSA-N
InChI
InChI=1S/C12H8Cl2O5S2/c13-20(15,16)11-5-1-9(2-6-11)19-10-3-7-12(8-4-10)21(14,17)18/h1-8H
Names and Synonyms
- 4,4′-Oxybis[Benzenesulfonyl Chloride] Synonym
- Benzenesulfonyl chloride, 4,4′-oxybis- Synonym
- Benzenesulfonyl chloride, 4,4′-oxydi- Synonym
- 4,4′-Oxybis[benzenesulfonyl chloride] Synonym
- 4,4′-Oxydibenzenesulfonyl chloride Synonym
- Diphenyl ether 4,4′-disulfonyl chloride Synonym
- Oxybis(benzenesulfonyl chloride) Synonym
- Bis(4-chlorosulfonylphenyl) ether Synonym
- p,p′-Oxybis(benzenesulfonyl chloride) Synonym
- 4,4′-Oxybis(benzenesulfonyl chloride) Synonym
- Oxybis(4-benzenesulfonyl chloride) Synonym
- Phenoxybenzene-4,4′-disulfonyl chloride Synonym
- 4,4′-Bis(chlorosulfonyl)biphenyl ether Synonym
- 4,4′-Bis(chlorosulfonyl)diphenyl ether Synonym
- NSC 212 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.23 g/mol | CAS Common Chemistry |
| 367.2310000000001 g/mol | RDKit | |
| 367.231 g/mol | RDKit | |
| 367.211 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(OC2=CC=C(C=C2)S(=O)(=O)Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Cl2O5S2/c13-20(15,16)11-5-1-9(2-6-11)19-10-3-7-12(8-4-10)21(14,17)18/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=HJKXLQIPODSWMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | 4,4′-Oxybis[benzenesulfonyl chloride] | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.51 Ų | RDKit |
| LogP | 3.3339000000000016 | RDKit |
| 3.3339 | RDKit | |
| 3.18 | chempirical lib | |
| Molar Refractivity | 79.03560000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 365.919020716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 367.23 g/mol. Edit any field — others recompute live.
