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N-[(4-Methylphenyl)Sulfonyl]Glycine
CAS: 1080-44-0 | C9H11NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1080-44-0
Molecular Formula:
C9H11NO4S
Molecular Mass:
229.26 g/mol
Names and Synonyms:
N-[(4-Methylphenyl)Sulfonyl]Glycine
Glycine, N-[(4-methylphenyl)sulfonyl]-
Glycine, N-(p-tolylsulfonyl)-
N-[(4-Methylphenyl)sulfonyl]glycine
Tosylglycine
(p-Toluenesulfonyl)glycine
N-(p-Tolylsulfonyl)glycine
N-Tosylglycine
N-p-Tosylglycine
N-(p-Toluenesulfonyl)glycine
NSC 25821
N-p-(Toluenesulfonyl)aminoacetic acid
[[(4-Methylphenyl)sulfonyl]amino]acetic acid
[(Toluene-4-sulfonyl)amino]acetic acid
2-(4-Methylphenylsulfonamido)acetic acid
2-[(4-Methylphenyl)sulfonylamino]acetic acid
2-(4-Methylbenzenesulfonamido)acetic acid
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChI:
InChI=1S/C9H11NO4S/c1-7-2-4-8(5-3-7)15(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
Key Properties
Melting Point
149-150 °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 | 229.26 g/mol | CAS Common Chemistry |
| 229.257 g/mol | RDKit | |
| 229.040878832 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO4S/c1-7-2-4-8(5-3-7)15(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VDKFCCZUCXYILI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | N-[(4-Methylphenyl)sulfonyl]glycine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.47 Ų | RDKit |
| LogP | 0.3579199999999998 | RDKit |
| Molar Refractivity | 54.00330000000002 | RDKit |
