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Molecule
3-Nitrobenzenesulfonamide
CAS: 121-52-8 · C6H6N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-52-8
- Molecular Formula
- C6H6N2O4S
- Molecular Mass
- 202.19 g/mol
Identifiers
CAS Registry Number
121-52-8
SMILES
NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChI Key
TXTQURPQLVHJRE-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)
Names and Synonyms
- 3-Nitrobenzenesulfonamide Synonym
- Benzenesulfonamide, 3-nitro- Synonym
- Benzenesulfonamide, m-nitro- Synonym
- 3-Nitrobenzenesulfonamide Synonym
- m-Nitrobenzenesulfonamide Synonym
- 3-Nitrobenzolesulfamide Synonym
- NSC 407487 Synonym
- 3-Nitrobenzene-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.19 g/mol | CAS Common Chemistry |
| 202.19099999999997 g/mol | RDKit | |
| 202.191 g/mol | RDKit | |
| 202.184 g/mol | chempirical lib | |
| 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 |
| 103.3 Ų | RDKit | |
| LogP | 0.24220000000000008 | RDKit |
| 0.2422 | RDKit | |
| Molar Refractivity | 44.469600000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.004827672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
External Resources
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MW = 202.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O4S.
