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Molecule
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
Identifiers
CAS Registry Number
63160-13-4
SMILES
O=S(=O)(c1ccccc1)N1OC1c1ccccc1
InChI Key
MKHGVMIXRPGHOO-UHFFFAOYSA-N
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
Names and Synonyms
- Davis Reagent Common Name
- Oxaziridine, 3-phenyl-2-(phenylsulfonyl)- Synonym
- 3-Phenyl-2-(phenylsulfonyl)oxaziridine Synonym
- 3-Phenyl-2-phenylsulfonyloxaziridine Synonym
- 2-(Phenylsulfonyl)-3-phenyloxaziridine Synonym
- 3-Phenyl-N-phenylsulfonyloxaziridine Synonym
- N-(Phenylsulfonyl)phenyloxaziridine Synonym
- N-Benzenesulfonyl-3-phenyloxaziridine Synonym
- 2-Benzenesulfonyl-3-phenyloxaziridine Synonym
- NSC 268112 Synonym
- 3-Phenyl-2-(phenylsulfonyl)-1,2-oxaziridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.30 g/mol | CAS Common Chemistry |
| 261.30199999999996 g/mol | RDKit | |
| 261.302 g/mol | RDKit | |
| 261.295 g/mol | chempirical lib | |
| 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 |
| 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 |
| 2.3213 | RDKit | |
| Molar Refractivity | 65.73480000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 261.045964212 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 |
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200 ppm
180
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| 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.
External Resources
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MW = 261.30 g/mol. Edit any field — others recompute live.
