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Molecule
4-Methoxybenzenesulfonamide
CAS: 1129-26-6 · C7H9NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1129-26-6
- Molecular Formula
- C7H9NO3S
- Molecular Mass
- 187.22 g/mol
Identifiers
CAS Registry Number
1129-26-6
SMILES
COc1ccc(S(N)(=O)=O)cc1
InChI Key
MSFQEZBRFPAFEX-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)
Names and Synonyms
- 4-Methoxybenzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-methoxy- Synonym
- Benzenesulfonamide, p-methoxy- Synonym
- 4-Methoxybenzenesulfonamide Synonym
- p-Methoxybenzenesulfonamide Synonym
- 4-Methoxyphenylsulfonamide Synonym
- NSC 73188 Synonym
- 4-(Methyloxy)benzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.22 g/mol | CAS Common Chemistry |
| 187.213 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 187.030314148 g/mol | RDKit |
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.
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MW = 187.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO3S.
