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Davis Reagent
CAS: 63160-13-4 | C13H11NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63160-13-4
Molecular Formula:
C13H11NO3S
Molecular Mass:
261.30 g/mol
Names and Synonyms:
Davis Reagent
Oxaziridine, 3-phenyl-2-(phenylsulfonyl)-
3-Phenyl-2-(phenylsulfonyl)oxaziridine
3-Phenyl-2-phenylsulfonyloxaziridine
2-(Phenylsulfonyl)-3-phenyloxaziridine
3-Phenyl-N-phenylsulfonyloxaziridine
N-(Phenylsulfonyl)phenyloxaziridine
N-Benzenesulfonyl-3-phenyloxaziridine
2-Benzenesulfonyl-3-phenyloxaziridine
NSC 268112
3-Phenyl-2-(phenylsulfonyl)-1,2-oxaziridine
Identifiers:
SMILES:
O=S(=O)(c1ccccc1)N1OC1c1ccccc1
InChI:
InChI=1S/C13H11NO3S/c15-18(16,12-9-5-2-6-10-12)14-13(17-14)11-7-3-1-4-8-11/h1-10,13H
Key Properties
Melting Point
96-97 °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 | 261.30 g/mol | CAS Common Chemistry |
| 261.30199999999996 g/mol | RDKit | |
| 261.045964212 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Davis_reagent | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)N2OC2C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO3S/c15-18(16,12-9-5-2-6-10-12)14-13(17-14)11-7-3-1-4-8-11/h1-10,13H | CAS Common Chemistry |
| InChI Key | InChIKey=MKHGVMIXRPGHOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C | CAS Common Chemistry |
| Name | 3-Phenyl-2-(phenylsulfonyl)oxaziridine | CAS Common Chemistry |
| Davis reagent | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.68 Ų | RDKit |
| LogP | 2.321300000000001 | RDKit |
| Molar Refractivity | 65.73480000000004 | RDKit |
