4-[2-(benzyloxy)ethyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 634790
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S1(=O)(=O)N(CCOCc2ccccc2)CCOC1
• Canonical SMILES: O=S1(=O)COCCN1CCOCc1ccccc1
• InChI: InChI=1S/C12H17NO4S/c14-18(15)11-17-9-7-13(18)6-8-16-10-12-4-2-1-3-5-12/h1-5H,6-11H2
• InChIKey: FKZNOTMUCSPNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(benzyloxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC Traditional name: 4-[2-(benzyloxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• Synonyms: 4-[2-(benzyloxy)ethyl]-1,3,4-oxathiazinane 3,3-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.042923
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47998
• LogD (pH = 7.4): 0.47998
• Log P: 0.47998
• Molar Refractivity: 67.9586 cm^3
• Polarizability: 27.38484 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.07
• LOG S: -1.31
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5