ethyl N-[(2,4,6-trimethylbenzenesulfonyl)oxy]ethanecarboximidate

• ChemBase ID: 151483
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: CCO/C(=N/OS(=O)(=O)c1c(cc(cc1C)C)C)/C
• Canonical SMILES: CCO/C(=N/OS(=O)(=O)c1c(C)cc(cc1C)C)/C
• InChI: InChI=1S/C13H19NO4S/c1-6-17-12(5)14-18-19(15,16)13-10(3)7-9(2)8-11(13)4/h7-8H,6H2,1-5H3
• InChIKey: KQCBSWBQAXTILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[(2,4,6-trimethylbenzenesulfonyl)oxy]ethanecarboximidate
• IUPAC Traditional name: ethyl N-[(2,4,6-trimethylbenzenesulfonyl)oxy]ethanecarboximidate
• Synonyms: O-(2-Mesitylenesulfonyl)acethydroxamic acid ethyl ester; Ethyl O-(2-mesitylenesulfonyl)acethydroxamate; O-(2-均三甲苯磺酰)乙酰羟肟酸乙酯; O-(2,4,6-三甲基苯磺酰基)乙酰羟肟酸乙酯

Database IDs

• CAS Number: 38202-27-6
• EC Number: 253-825-5
• MDL Number: MFCD00009244
• Beilstein Number: 2144156
• PubChem SID: 24853559; 24883019; 162245636
• PubChem CID: 6282444

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5484915
• LogD (pH = 7.4): 3.5484915
• Log P: 3.5484915
• Molar Refractivity: 74.2771 cm^3
• Polarizability: 29.26621 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56 °C; 54-56 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC); 98%
• Grade: purum
• Linear Formula: 2,4,6-(CH3)3C6H2SO2ON=C(CH3)OC2H5

DETAILS

Sigma Aldrich - 226327

Packaging
5 g in glass bottle

Sigma Aldrich - 63936

Other Notes
Stable precursor of O-mesitylenesulfonylhydroxylamine (MSH) - a powerful aminating reagent; review1