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N,N-Dimethylmethanesulfonamide
CAS: 918-05-8 | C3H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
918-05-8
Molecular Formula:
C3H9NO2S
Molecular Mass:
123.18 g/mol
Names and Synonyms:
N,N-Dimethylmethanesulfonamide
Methanesulfonamide, N,N-dimethyl-
N,N-Dimethylmethanesulfonamide
NSC 66043
Identifiers:
SMILES:
CN(C)S(C)(=O)=O
InChI:
InChI=1S/C3H9NO2S/c1-4(2)7(3,5)6/h1-3H3
Key Properties
Boiling Point
103 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
50-51 °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 | 123.18 g/mol | CAS Common Chemistry |
| 123.17699999999999 g/mol | RDKit | |
| 123.035399528 g/mol | RDKit | |
| Boiling Point | 103 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(N(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H9NO2S/c1-4(2)7(3,5)6/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCFDSGHAIGTEKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-51 °C | CAS Common Chemistry |
| Name | N,N-Dimethylmethanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | -0.4923999999999997 | RDKit |
| Molar Refractivity | 28.53079999999999 | RDKit |
