Davis reagent

C₁₃H₁₁NO₃SCAS 63160-13-4261.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₁NO₃S
Molar mass: 261.30 g/mol
Exact mass: 261.0460 Da
Melting point: 96–97 °C
logP: 2.32Crippen estimate
Polar surface area: 49.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

63160-13-4

SMILES

O=S(=O)(c1ccccc1)N1OC1c1ccccc1

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names

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

Reactions

(±)-trans-2-(PHENYLSULFONYL)-3-PHENYLOXAZIRIDINE (Oxaziridine, 3-phenyl-2-(phenylsulfonyl)-)product

Work with Davis reagent

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-Fluorobenzenesulfonimide133745-75-245 % similar 1-Benzenesulfonyl-piperazine14172-55-539 % similar Diphenyl sulfone127-63-935 % similar Methyl benzenesulfonate80-18-233 % similar N-(Phenylsulfonyl)benzenesulfonamide2618-96-432 % similar Methyl phenyl sulfone3112-85-432 % similar Bis(phenylsulfonyl)methane3406-02-832 % similar Benzenesulfonyl fluoride368-43-432 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia