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Molecule
4-Methoxybenzenesulfonyl Chloride
CAS: 98-68-0 · C7H7ClO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-68-0
- Molecular Formula
- C7H7ClO3S
- Molecular Mass
- 206.65 g/mol
Identifiers
CAS Registry Number
98-68-0
SMILES
COc1ccc(S(=O)(=O)Cl)cc1
InChI Key
DTJVECUKADWGMO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3
Names and Synonyms
- 4-Methoxybenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 4-methoxy- Synonym
- Benzenesulfonyl chloride, p-methoxy- Synonym
- 4-Methoxybenzenesulfonyl chloride Synonym
- p-Methoxybenzenesulfonyl chloride Synonym
- p-Anisylsulfonyl chloride Synonym
- p-Methoxyphenylsulfonyl chloride Synonym
- 4-Methoxyphenylsulfonyl chloride Synonym
- 4-Methoxybenzenesulfonic acid chloride Synonym
- NSC 403292 Synonym
- 4-(Methyloxy)benzenesulfonyl chloride Synonym
- 4-Methoxybenzene-1-sulfonyl chloride Synonym
- 4-Methoxybenzensulfonyl chloride Synonym
- 4-Methoxybezenesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.65 g/mol | CAS Common Chemistry |
| 206.64 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DTJVECUKADWGMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 4-Methoxybenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.6226999999999998 | RDKit |
| 1.6227 | RDKit | |
| Molar Refractivity | 46.03280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 205.980442764 g/mol | RDKit |
| Boiling Point | 103-105 °C @ 0.25 Torr | CAS Common Chemistry |
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 = 206.65 g/mol. Edit any field — others recompute live.
