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Molecule
1-(Diphenylmethyl)-3-[(Methylsulfonyl)Oxy]Azetidine
CAS: 33301-41-6 · C17H19NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33301-41-6
- Molecular Formula
- C17H19NO3S
- Molecular Mass
- 317.41 g/mol
Identifiers
CAS Registry Number
33301-41-6
SMILES
CS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChI Key
MSVZMUILYMLJCF-UHFFFAOYSA-N
InChI
InChI=1S/C17H19NO3S/c1-22(19,20)21-16-12-18(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
Names and Synonyms
- 1-(Diphenylmethyl)-3-[(Methylsulfonyl)Oxy]Azetidine Systematic Name
- 3-Azetidinol, 1-(diphenylmethyl)-, 3-methanesulfonate Synonym
- 3-Azetidinol, 1-(diphenylmethyl)-, methanesulfonate (ester) Synonym
- 1-(Diphenylmethyl)-3-(mesyloxy)azetidine Synonym
- 3-(Mesyloxy)-N-(diphenylmethyl)azetidine Synonym
- 1-Benzhydryl-3-mesyloxyazetidine Synonym
- Methanesulfonic acid 1-benzhydrylazetidin-3-yl ester Synonym
- 1-Benzhydryl-3-methanesulfonyloxyazetidine Synonym
- 1-Benzhydryl-3-azetidinyl methanesulfonate Synonym
- 1-(Diphenylmethyl)-3-[(methylsulfonyl)oxy]azetidine Synonym
- 3-[(Methylsulfonyl)oxy]-1-benzhydrylazetidine Synonym
- 1-Benzhydryl-3-[(methylsulfonyl)oxy]azetidine Synonym
- 1-(Diphenylmethyl)azetidin-3-yl methanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.41 g/mol | CAS Common Chemistry |
| 317.4100000000001 g/mol | RDKit | |
| 317.403 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OC1CN(C1)C(C=2C=CC=CC2)C=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19NO3S/c1-22(19,20)21-16-12-18(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MSVZMUILYMLJCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | 1-(Diphenylmethyl)-3-[(methylsulfonyl)oxy]azetidine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.61000000000001 Ų | RDKit |
| 46.61 Ų | RDKit | |
| LogP | 2.436400000000001 | RDKit |
| 2.4364 | RDKit | |
| Molar Refractivity | 86.01680000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 317.108564468 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
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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 = 317.41 g/mol. Edit any field — others recompute live.
