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Molecule
Glycine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 1738-76-7 · C16H19NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1738-76-7
- Molecular Formula
- C16H19NO5S
- Molecular Mass
- 337.40 g/mol
Identifiers
CAS Registry Number
1738-76-7
SMILES
Cc1ccc(S(=O)(=O)O)cc1.NCC(=O)OCc1ccccc1
InChI Key
WJKJXKRHMUXQSL-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)
Names and Synonyms
- Glycine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1) Synonym
- Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) Synonym
- Glycine, benzyl ester, p-toluenesulfonate Synonym
- Glycine, phenylmethyl ester, 4-methylbenzenesulfonate Synonym
- Glycine benzyl ester p-tosylate Synonym
- Glycine benzyl ester tosylate Synonym
- Benzyl glycinate p-toluenesulfonate Synonym
- Benzyl glycinate p-tolylsulfonate Synonym
- Benzyl glycinate p-toluenesulfonic acid salt Synonym
- Benzyl glycinate tosylate Synonym
- Benzyl glycinate toluenesulfonate Synonym
- Glycine benzyl ester 4-toluenesulfonate Synonym
- Glycine benzyl ester 4-toluenesulfonic acid salt Synonym
- Gly-OBzl TosOH Synonym
- H-Gly-OBzl toluenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.40 g/mol | CAS Common Chemistry |
| 337.39700000000005 g/mol | RDKit | |
| 337.397 g/mol | RDKit | |
| 337.39 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CN.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WJKJXKRHMUXQSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C | CAS Common Chemistry |
| Name | Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 106.69000000000001 Ų | RDKit |
| 106.69 Ų | RDKit | |
| LogP | 1.9302199999999998 | RDKit |
| 1.9302 | RDKit | |
| Molar Refractivity | 86.28600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 337.09839370800006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 337.40 g/mol. Edit any field — others recompute live.
