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Molecule
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
Identifiers
CAS Registry Number
82692-93-1
SMILES
CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1.[Na]
InChI Key
UCSRLIHIVSZSGK-UHFFFAOYSA-N
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);
Names and Synonyms
- Toos Sodium Salt Synonym
- 1-Propanesulfonic acid, 3-[ethyl(3-methylphenyl)amino]-2-hydroxy-, sodium salt (1:1) Synonym
- 1-Propanesulfonic acid, 3-[ethyl(3-methylphenyl)amino]-2-hydroxy-, monosodium salt Synonym
- TOOS sodium salt Synonym
- N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3-methylaniline sodium salt Synonym
- Sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.34 g/mol | CAS Common Chemistry |
| 296.344 g/mol | RDKit | |
| 297.345 g/mol | chempirical lib | |
| 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 |
| 0.6892 | RDKit | |
| Molar Refractivity | 77.24240000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 296.09324836800005 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.
External Resources
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MW = 296.34 g/mol. Edit any field — others recompute live.
