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4-Methoxybenzenesulfonyl Chloride
CAS: 98-68-0 | C7H7ClO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-68-0
Molecular Formula:
C7H7ClO3S
Molecular Mass:
206.65 g/mol
Names and Synonyms:
4-Methoxybenzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-methoxy-
Benzenesulfonyl chloride, p-methoxy-
4-Methoxybenzenesulfonyl chloride
p-Methoxybenzenesulfonyl chloride
p-Anisylsulfonyl chloride
p-Methoxyphenylsulfonyl chloride
4-Methoxyphenylsulfonyl chloride
4-Methoxybenzenesulfonic acid chloride
NSC 403292
4-(Methyloxy)benzenesulfonyl chloride
4-Methoxybenzene-1-sulfonyl chloride
4-Methoxybenzensulfonyl chloride
4-Methoxybezenesulfonyl chloride
Identifiers:
SMILES:
COc1ccc(S(=O)(=O)Cl)cc1
InChI:
InChI=1S/C7H7ClO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3
Key Properties
Boiling Point
103-105 °C @ Press: 0.25 Torr
CAS Common Chemistry
Melting Point
41 °C @ Solvent: Diethyl ether
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 | 206.65 g/mol | CAS Common Chemistry |
| 205.980442764 g/mol | RDKit | |
| Boiling Point | 103-105 °C @ Press: 0.25 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.6226999999999998 | RDKit |
| Molar Refractivity | 46.03280000000002 | RDKit |
