Back to Search
Methyltaurine Sodium Salt
CAS: 4316-74-9 | C3H9NNaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4316-74-9
Molecular Formula:
C3H9NNaO3S
Molecular Mass:
162.17 g/mol
Names and Synonyms:
Methyltaurine Sodium Salt
Ethanesulfonic acid, 2-(methylamino)-, sodium salt (1:1)
Ethanesulfonic acid, 2-(methylamino)-, monosodium salt
Taurine, N-methyl-, monosodium salt
Taurine, N-methyl-, sodium salt
Sodium N-methyltaurinate
Sodium (methylamino)ethanesulfonate
Sodium 2-(methylamino)ethanesulfonate
N-Methyltaurine monosodium salt
N-Methyltaurine sodium salt
Sodium methyltaurate
Sodium methyltaurine
Sodium N-methyltaurate
Sodium N-methyltaurine
Methyltaurine sodium salt
2-(Methylamino)ethanesulfonic acid sodium salt
Sodium N-methylaminoethanesulfonate
Sodium 2-(N-methylamino)ethanesulfonate
N-Methyltaurate sodium salt
Identifiers:
SMILES:
CNCCS(=O)(=O)O.[Na]
InChI:
InChI=1S/C3H9NO3S.Na/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);
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 | 162.17 g/mol | CAS Common Chemistry |
| 162.166 g/mol | RDKit | |
| 162.020083428 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C3H9NO3S.Na/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=ZDSCFBCGDDCJFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyltaurine sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.4 Ų | RDKit |
| LogP | -1.2871999999999995 | RDKit |
| Molar Refractivity | 36.0963 | RDKit |
