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Molecule
D-Alanine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1)
CAS: 41036-32-2 · C17H21NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41036-32-2
- Molecular Formula
- C17H21NO5S
- Molecular Mass
- 351.42 g/mol
Identifiers
CAS Registry Number
41036-32-2
SMILES
C[C@@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChI Key
NWOPHJSSBMABBD-DDWIOCJRSA-N
InChI
InChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1
Names and Synonyms
- D-Alanine, Phenylmethyl Ester, 4-Methylbenzenesulfonate (1:1) Systematic Name
- D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) Synonym
- D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate Synonym
- D-Alanine benzyl ester p-toluenesulfonate Synonym
- Benzyl D-alaninate p-toluenesulfonate Synonym
- D-Alanine benzyl ester tosylate Synonym
- D-Alanine benzyl ester p-toluenesulfonate salt Synonym
- O-Benzyl-D-alanine toluene-p-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.42 g/mol | CAS Common Chemistry |
| 351.42400000000004 g/mol | RDKit | |
| 351.424 g/mol | RDKit | |
| 351.417 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C(N)C.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NWOPHJSSBMABBD-DDWIOCJRSA-N | CAS Common Chemistry |
| Melting Point | 113-114 °C | CAS Common Chemistry |
| Name | D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 2.31872 | RDKit |
| 2.3187 | RDKit | |
| Molar Refractivity | 90.88100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 351.11404377199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 351.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H21NO5S.
