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Molecule
N,N-Dimethylmethanesulfonamide
CAS: 918-05-8 · C3H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 918-05-8
- Molecular Formula
- C3H9NO2S
- Molecular Mass
- 123.18 g/mol
Identifiers
CAS Registry Number
918-05-8
SMILES
CN(C)S(C)(=O)=O
InChI Key
WCFDSGHAIGTEKL-UHFFFAOYSA-N
InChI
InChI=1S/C3H9NO2S/c1-4(2)7(3,5)6/h1-3H3
Names and Synonyms
- N,N-Dimethylmethanesulfonamide Synonym
- Methanesulfonamide, N,N-dimethyl- Synonym
- N,N-Dimethylmethanesulfonamide Synonym
- NSC 66043 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.18 g/mol | CAS Common Chemistry |
| 123.17699999999999 g/mol | RDKit | |
| 123.177 g/mol | RDKit | |
| 123.17 g/mol | chempirical lib | |
| 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 |
| -0.4924 | RDKit | |
| Molar Refractivity | 28.53079999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 123.035399528 g/mol | RDKit |
| Boiling Point | 103 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 123.18 g/mol. Edit any field — others recompute live.
