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Glycine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 1738-76-7 | C16H19NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1738-76-7
Molecular Formula:
C16H19NO5S
Molecular Mass:
337.40 g/mol
Names and Synonyms:
Glycine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
Glycine, benzyl ester, p-toluenesulfonate
Glycine, phenylmethyl ester, 4-methylbenzenesulfonate
Glycine benzyl ester p-tosylate
Glycine benzyl ester tosylate
Benzyl glycinate p-toluenesulfonate
Benzyl glycinate p-tolylsulfonate
Benzyl glycinate p-toluenesulfonic acid salt
Benzyl glycinate tosylate
Benzyl glycinate toluenesulfonate
Glycine benzyl ester 4-toluenesulfonate
Glycine benzyl ester 4-toluenesulfonic acid salt
Gly-OBzl TosOH
H-Gly-OBzl toluenesulfonate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)cc1.NCC(=O)OCc1ccccc1
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)
Key Properties
Melting Point
132-133 °C
CAS Common Chemistry
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 | 337.40 g/mol | CAS Common Chemistry |
| 337.39700000000005 g/mol | RDKit | |
| 337.09839370800006 g/mol | RDKit | |
| 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 |
| LogP | 1.9302199999999998 | RDKit |
| Molar Refractivity | 86.28600000000004 | RDKit |
