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Molecule
Sodium 3-[(3,5-Dimethylphenyl)Ethylamino]-2-Hydroxy-1-Propanesulfonate (1:1)
CAS: 82692-97-5 · C13H21NNaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82692-97-5
- Molecular Formula
- C13H21NNaO4S
- Molecular Mass
- 310.37 g/mol
Identifiers
CAS Registry Number
82692-97-5
SMILES
CCN(CC(O)CS(=O)(=O)O)c1cc(C)cc(C)c1.[Na]
InChI Key
LLRDFNASDDCQTI-UHFFFAOYSA-N
InChI
InChI=1S/C13H21NO4S.Na/c1-4-14(8-13(15)9-19(16,17)18)12-6-10(2)5-11(3)7-12;/h5-7,13,15H,4,8-9H2,1-3H3,(H,16,17,18);
Names and Synonyms
- Sodium 3-[(3,5-Dimethylphenyl)Ethylamino]-2-Hydroxy-1-Propanesulfonate (1:1) Synonym
- 1-Propanesulfonic acid, 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-, sodium salt (1:1) Synonym
- 1-Propanesulfonic acid, 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-, monosodium salt Synonym
- Sodium 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-1-propanesulfonate (1:1) Synonym
- MAOS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.37 g/mol | CAS Common Chemistry |
| 310.37100000000004 g/mol | RDKit | |
| 310.371 g/mol | RDKit | |
| 311.372 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CC(O)CN(C=1C=C(C=C(C1)C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H21NO4S.Na/c1-4-14(8-13(15)9-19(16,17)18)12-6-10(2)5-11(3)7-12;/h5-7,13,15H,4,8-9H2,1-3H3,(H,16,17,18); | CAS Common Chemistry |
| InChI Key | InChIKey=LLRDFNASDDCQTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-1-propanesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.84 Ų | RDKit |
| LogP | 0.9976399999999994 | RDKit |
| 0.9976 | RDKit | |
| Molar Refractivity | 81.97940000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 310.10889843200005 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 |
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200 ppm
180
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20
0 ppm
| 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.
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MW = 310.37 g/mol. Edit any field — others recompute live.
