Back to Search
Molecule
4-Amino-N-5-Isoxazolylbenzenesulfonamide
CAS: 7758-79-4 · C9H9N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7758-79-4
- Molecular Formula
- C9H9N3O3S
- Molecular Mass
- 239.26 g/mol
Identifiers
CAS Registry Number
7758-79-4
SMILES
Nc1ccc(S(=O)(=O)Nc2ccno2)cc1
InChI Key
CVLLLVDWOLWLPK-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N3O3S/c10-7-1-3-8(4-2-7)16(13,14)12-9-5-6-11-15-9/h1-6,12H,10H2
Names and Synonyms
- 4-Amino-N-5-Isoxazolylbenzenesulfonamide Synonym
- Benzenesulfonamide, 4-amino-N-5-isoxazolyl- Synonym
- Sulfanilamide, N1-5-isoxazolyl- Synonym
- 4-Amino-N-5-isoxazolylbenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.26 g/mol | CAS Common Chemistry |
| 239.25600000000003 g/mol | RDKit | |
| 239.256 g/mol | RDKit | |
| 239.249 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1ON=CC1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N3O3S/c10-7-1-3-8(4-2-7)16(13,14)12-9-5-6-11-15-9/h1-6,12H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CVLLLVDWOLWLPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-N-5-isoxazolylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.22 Ų | RDKit |
| LogP | 1.0576 | RDKit |
| Molar Refractivity | 58.16590000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.036462148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 239.26 g/mol. Edit any field — others recompute live.
