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Molecule
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
Identifiers
CAS Registry Number
1080-44-0
SMILES
Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChI Key
VDKFCCZUCXYILI-UHFFFAOYSA-N
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)
Names and Synonyms
- N-[(4-Methylphenyl)Sulfonyl]Glycine Synonym
- Glycine, N-[(4-methylphenyl)sulfonyl]- Synonym
- Glycine, N-(p-tolylsulfonyl)- Synonym
- N-[(4-Methylphenyl)sulfonyl]glycine Synonym
- Tosylglycine Synonym
- (p-Toluenesulfonyl)glycine Synonym
- N-(p-Tolylsulfonyl)glycine Synonym
- N-Tosylglycine Synonym
- N-p-Tosylglycine Synonym
- N-(p-Toluenesulfonyl)glycine Synonym
- NSC 25821 Synonym
- N-p-(Toluenesulfonyl)aminoacetic acid Synonym
- [[(4-Methylphenyl)sulfonyl]amino]acetic acid Synonym
- [(Toluene-4-sulfonyl)amino]acetic acid Synonym
- 2-(4-Methylphenylsulfonamido)acetic acid Synonym
- 2-[(4-Methylphenyl)sulfonylamino]acetic acid Synonym
- 2-(4-Methylbenzenesulfonamido)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.26 g/mol | CAS Common Chemistry |
| 229.257 g/mol | RDKit | |
| 229.25 g/mol | chempirical lib | |
| 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 |
| 0.3579 | RDKit | |
| Molar Refractivity | 54.00330000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 229.040878832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
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MW = 229.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO4S.
