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3-Nitrobenzenesulfonamide
CAS: 121-52-8 | C6H6N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-52-8
Molecular Formula:
C6H6N2O4S
Molecular Mass:
202.19 g/mol
Names and Synonyms:
3-Nitrobenzenesulfonamide
Benzenesulfonamide, 3-nitro-
Benzenesulfonamide, m-nitro-
3-Nitrobenzenesulfonamide
m-Nitrobenzenesulfonamide
3-Nitrobenzolesulfamide
NSC 407487
3-Nitrobenzene-1-sulfonamide
Identifiers:
SMILES:
NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)
Key Properties
Melting Point
167 °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 | 202.19 g/mol | CAS Common Chemistry |
| 202.19099999999997 g/mol | RDKit | |
| 202.004827672 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=TXTQURPQLVHJRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.30000000000001 Ų | RDKit |
| LogP | 0.24220000000000008 | RDKit |
| Molar Refractivity | 44.469600000000014 | RDKit |
