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Molecule
4-Acetylbenzenesulfonamide
CAS: 1565-17-9 · C8H9NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1565-17-9
- Molecular Formula
- C8H9NO3S
- Molecular Mass
- 199.23 g/mol
Identifiers
CAS Registry Number
1565-17-9
SMILES
CC(=O)c1ccc(S(N)(=O)=O)cc1
InChI Key
CSATVXJBGFVJES-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3,(H2,9,11,12)
Names and Synonyms
- 4-Acetylbenzenesulfonamide Synonym
- Benzenesulfonamide, 4-acetyl- Synonym
- Benzenesulfonamide, p-acetyl- Synonym
- 4-Acetylbenzenesulfonamide Synonym
- p-Acetobenzenesulfonamide Synonym
- p-Acetylbenzenesulfonamide Synonym
- 4-(Aminosulfonyl)acetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.23 g/mol | CAS Common Chemistry |
| 199.23099999999997 g/mol | RDKit | |
| 199.231 g/mol | RDKit | |
| 199.224 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)S(=O)(=O)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3,(H2,9,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CSATVXJBGFVJES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C | CAS Common Chemistry |
| Name | 4-Acetylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.23 Ų | RDKit |
| LogP | 0.5366000000000003 | RDKit |
| 0.5366 | RDKit | |
| Molar Refractivity | 47.81970000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 199.030314148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
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.
External Resources
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MW = 199.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3S.
