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Molecule
Ethanaminium, 2-Hydroxy-N,N,N-Trimethyl-, 4-Methylbenzenesulfonate (1:1)
CAS: 55357-38-5 · C12H21NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55357-38-5
- Molecular Formula
- C12H21NO4S
- Molecular Mass
- 275.37 g/mol
Identifiers
CAS Registry Number
55357-38-5
SMILES
C[N+](C)(C)CCO.Cc1ccc(S(=O)(=O)[O-])cc1
InChI Key
DVGVMQVOCJNXNJ-UHFFFAOYSA-M
InChI
InChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1
Names and Synonyms
- Ethanaminium, 2-Hydroxy-N,N,N-Trimethyl-, 4-Methylbenzenesulfonate (1:1) Systematic Name
- Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, 4-methylbenzenesulfonate (1:1) Synonym
- Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 4-methylbenzenesulfonic acid (1:1) Synonym
- Choline p-toluenesulfonate Synonym
- Choline toluenesulfonate Synonym
- Choline tosylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.37 g/mol | CAS Common Chemistry |
| 275.363 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])C1=CC=C(C=C1)C.OCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-6(2,3)4-5-7/h2-5H,1H3,(H,8,9,10);7H,4-5H2,1-3H3/q;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DVGVMQVOCJNXNJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.42999999999999 Ų | RDKit |
| 77.43 Ų | RDKit | |
| LogP | 0.5840200000000002 | RDKit |
| 0.584 | RDKit | |
| Molar Refractivity | 69.12740000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 275.119129152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 275.37 g/mol. Edit any field — others recompute live.
