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N,N,2-Trimethyl-5-Nitrobenzenesulfonamide
CAS: 433695-36-4 | C9H12N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
433695-36-4
Molecular Formula:
C9H12N2O4S
Molecular Mass:
244.27 g/mol
Names and Synonyms:
N,N,2-Trimethyl-5-Nitrobenzenesulfonamide
Benzenesulfonamide, N,N,2-trimethyl-5-nitro-
N,N,2-Trimethyl-5-nitrobenzenesulfonamide
BRL 50481
Identifiers:
SMILES:
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
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
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 | 244.27 g/mol | CAS Common Chemistry |
| 244.272 g/mol | RDKit | |
| 244.051777864 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 58.70620000000003 | RDKit |
