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Toos Sodium Salt
CAS: 82692-93-1 | C12H19NNaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82692-93-1
Molecular Formula:
C12H19NNaO4S
Molecular Mass:
296.34 g/mol
Names and Synonyms:
Toos Sodium Salt
1-Propanesulfonic acid, 3-[ethyl(3-methylphenyl)amino]-2-hydroxy-, sodium salt (1:1)
1-Propanesulfonic acid, 3-[ethyl(3-methylphenyl)amino]-2-hydroxy-, monosodium salt
TOOS sodium salt
N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3-methylaniline sodium salt
Sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropanesulfonate
Identifiers:
SMILES:
CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1.[Na]
InChI:
InChI=1S/C12H19NO4S.Na/c1-3-13(8-12(14)9-18(15,16)17)11-6-4-5-10(2)7-11;/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16,17);
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 | 296.34 g/mol | CAS Common Chemistry |
| 296.344 g/mol | RDKit | |
| 296.09324836800005 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)CC(O)CN(C1=CC=CC(=C1)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO4S.Na/c1-3-13(8-12(14)9-18(15,16)17)11-6-4-5-10(2)7-11;/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16,17); | CAS Common Chemistry |
| InChI Key | InChIKey=UCSRLIHIVSZSGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | TOOS sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 0.6892199999999995 | RDKit |
| Molar Refractivity | 77.24240000000003 | RDKit |
