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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
Names and Synonyms:
1-(Diphenylmethyl)-3-[(Methylsulfonyl)Oxy]Azetidine
3-Azetidinol, 1-(diphenylmethyl)-, 3-methanesulfonate
3-Azetidinol, 1-(diphenylmethyl)-, methanesulfonate (ester)
1-(Diphenylmethyl)-3-(mesyloxy)azetidine
3-(Mesyloxy)-N-(diphenylmethyl)azetidine
1-Benzhydryl-3-mesyloxyazetidine
Methanesulfonic acid 1-benzhydrylazetidin-3-yl ester
1-Benzhydryl-3-methanesulfonyloxyazetidine
1-Benzhydryl-3-azetidinyl methanesulfonate
1-(Diphenylmethyl)-3-[(methylsulfonyl)oxy]azetidine
3-[(Methylsulfonyl)oxy]-1-benzhydrylazetidine
1-Benzhydryl-3-[(methylsulfonyl)oxy]azetidine
1-(Diphenylmethyl)azetidin-3-yl methanesulfonate
Identifiers:
SMILES:
CS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1
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
Key Properties
Melting Point
115-116 °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 |
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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 | 317.41 g/mol | CAS Common Chemistry |
| 317.4100000000001 g/mol | RDKit | |
| 317.108564468 g/mol | RDKit | |
| 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 |
| LogP | 2.436400000000001 | RDKit |
| Molar Refractivity | 86.01680000000006 | RDKit |
