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3,4-Dimethoxybenzenesulfonyl Chloride
CAS: 23095-31-0 | C8H9ClO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23095-31-0
Molecular Formula:
C8H9ClO4S
Molecular Mass:
236.68 g/mol
Names and Synonyms:
3,4-Dimethoxybenzenesulfonyl Chloride
Benzenesulfonyl chloride, 3,4-dimethoxy-
3,4-Dimethoxybenzenesulfonyl chloride
3,4-Dimethoxyphenylsulfonyl chloride
3,4-Dimethoxybenzene-1-sulfonyl chloride
3,4-Bis(methoxy)benzenesulfonyl chloride
Identifiers:
SMILES:
COc1ccc(S(=O)(=O)Cl)cc1OC
InChI:
InChI=1S/C8H9ClO4S/c1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-5H,1-2H3
Key Properties
Melting Point
63-66 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.68 g/mol | CAS Common Chemistry |
| 236.676 g/mol | RDKit | |
| 235.991007448 g/mol | RDKit | |
| 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 |
| LogP | 1.6313 | RDKit |
| Molar Refractivity | 52.58480000000003 | RDKit |
