triethyl({[methoxy(oxido)methylidene]amino}sulfonyl)azanium

• ChemBase ID: 797908
• Molecular Formular: C8H18N2O4S
• Molecular Mass: 238.30452
• Monoisotopic Mass: 238.09872807
• SMILES: CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC
• Canonical SMILES: COC(=NS(=O)(=O)[N+](CC)(CC)CC)[O-]
• InChI: InChI=1S/C8H18N2O4S/c1-5-10(6-2,7-3)15(12,13)9-8(11)14-4/h5-7H2,1-4H3
• InChIKey: YSHOWEKUVWPFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl({[methoxy(oxido)methylidene]amino}sulfonyl)azanium
• IUPAC Traditional name: burgess reagent
• Synonyms: Burgess Reagent

Database IDs

• CAS Number: 29684-56-8

CALCULATED PROPERTIES

• Acid pKa: 2.62679
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7938165
• LogD (pH = 7.4): 0.7942929
• Log P: 0.023766635
• Molar Refractivity: 69.9079 cm^3
• Polarizability: 22.970642 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 97%