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4-Methoxybenzenesulfonamide
CAS: 1129-26-6 | C7H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1129-26-6
Molecular Formula:
C7H9NO3S
Molecular Mass:
187.22 g/mol
Names and Synonyms:
4-Methoxybenzenesulfonamide
Benzenesulfonamide, 4-methoxy-
Benzenesulfonamide, p-methoxy-
4-Methoxybenzenesulfonamide
p-Methoxybenzenesulfonamide
4-Methoxyphenylsulfonamide
NSC 73188
4-(Methyloxy)benzenesulfonamide
Identifiers:
SMILES:
COc1ccc(S(N)(=O)=O)cc1
InChI:
InChI=1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)
Key Properties
Melting Point
116 °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 | 187.22 g/mol | CAS Common Chemistry |
| 187.030314148 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MSFQEZBRFPAFEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | 4-Methoxybenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.39 Ų | RDKit |
| LogP | 0.3426 | RDKit |
| Molar Refractivity | 44.36720000000002 | RDKit |
