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Molecule
N,N,2-Trimethyl-5-Nitrobenzenesulfonamide
CAS: 433695-36-4 · C9H12N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 433695-36-4
- Molecular Formula
- C9H12N2O4S
- Molecular Mass
- 244.27 g/mol
Identifiers
CAS Registry Number
433695-36-4
SMILES
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChI Key
IFIUFCJFLGCQPH-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
Names and Synonyms
- N,N,2-Trimethyl-5-Nitrobenzenesulfonamide Synonym
- Benzenesulfonamide, N,N,2-trimethyl-5-nitro- Synonym
- N,N,2-Trimethyl-5-nitrobenzenesulfonamide Synonym
- BRL 50481 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.27 g/mol | CAS Common Chemistry |
| 244.272 g/mol | RDKit | |
| 244.265 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(=C1)S(=O)(=O)N(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IFIUFCJFLGCQPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N,2-Trimethyl-5-nitrobenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.52 Ų | RDKit |
| LogP | 1.1535199999999999 | RDKit |
| 1.1535 | RDKit | |
| Molar Refractivity | 58.70620000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 244.051777864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 244.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2O4S.
