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Molecule
3,4-Dimethoxybenzenesulfonyl Chloride
CAS: 23095-31-0 · C8H9ClO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23095-31-0
- Molecular Formula
- C8H9ClO4S
- Molecular Mass
- 236.68 g/mol
Identifiers
CAS Registry Number
23095-31-0
SMILES
COc1ccc(S(=O)(=O)Cl)cc1OC
InChI Key
RSJSYCZYQNJQPY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO4S/c1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-5H,1-2H3
Names and Synonyms
- 3,4-Dimethoxybenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 3,4-dimethoxy- Synonym
- 3,4-Dimethoxybenzenesulfonyl chloride Synonym
- 3,4-Dimethoxyphenylsulfonyl chloride Synonym
- 3,4-Dimethoxybenzene-1-sulfonyl chloride Synonym
- 3,4-Bis(methoxy)benzenesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.68 g/mol | CAS Common Chemistry |
| 236.676 g/mol | RDKit | |
| 236.666 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO4S/c1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RSJSYCZYQNJQPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-66 °C | CAS Common Chemistry |
| Name | 3,4-Dimethoxybenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.6313 | RDKit |
| Molar Refractivity | 52.58480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 235.991007448 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 |
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200 ppm
180
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0 ppm
| 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 = 236.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO4S.
