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Molecule
Methyltaurine Sodium Salt
CAS: 4316-74-9 · C3H9NNaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4316-74-9
- Molecular Formula
- C3H9NNaO3S
- Molecular Mass
- 162.17 g/mol
Identifiers
CAS Registry Number
4316-74-9
SMILES
CNCCS(=O)(=O)O.[Na]
InChI Key
ZDSCFBCGDDCJFZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H9NO3S.Na/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);
Names and Synonyms
- Methyltaurine Sodium Salt Synonym
- Ethanesulfonic acid, 2-(methylamino)-, sodium salt (1:1) Synonym
- Ethanesulfonic acid, 2-(methylamino)-, monosodium salt Synonym
- Taurine, N-methyl-, monosodium salt Synonym
- Taurine, N-methyl-, sodium salt Synonym
- Sodium N-methyltaurinate Synonym
- Sodium (methylamino)ethanesulfonate Synonym
- Sodium 2-(methylamino)ethanesulfonate Synonym
- N-Methyltaurine monosodium salt Synonym
- N-Methyltaurine sodium salt Synonym
- Sodium methyltaurate Synonym
- Sodium methyltaurine Synonym
- Sodium N-methyltaurate Synonym
- Sodium N-methyltaurine Synonym
- Methyltaurine sodium salt Synonym
- 2-(Methylamino)ethanesulfonic acid sodium salt Synonym
- Sodium N-methylaminoethanesulfonate Synonym
- Sodium 2-(N-methylamino)ethanesulfonate Synonym
- N-Methyltaurate sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.17 g/mol | CAS Common Chemistry |
| 162.166 g/mol | RDKit | |
| 163.167 g/mol | chempirical lib | |
| 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 |
| -1.2872 | RDKit | |
| Molar Refractivity | 36.0963 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 162.020083428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 162.17 g/mol. Edit any field — others recompute live.
