4-{[3-(trifluoromethyl)phenyl]methyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 693584
• Molecular Formular: C11H12F3NO3S
• Molecular Mass: 295.2780896
• Monoisotopic Mass: 295.04899891
• SMILES: S1(=O)(=O)N(Cc2cc(C(F)(F)F)ccc2)CCOC1
• Canonical SMILES: O=S1(=O)COCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO3S/c12-11(13,14)10-3-1-2-9(6-10)7-15-4-5-18-8-19(15,16)17/h1-3,6H,4-5,7-8H2
• InChIKey: SIZUQAFETCDVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(trifluoromethyl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC Traditional name: 4-{[3-(trifluoromethyl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• Synonyms: 4-[3-(trifluoromethyl)benzyl]-1,3,4-oxathiazinane 3,3-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.04257
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.404804
• LogD (pH = 7.4): 1.404804
• Log P: 1.404804
• Molar Refractivity: 62.8888 cm^3
• Polarizability: 24.298925 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.35
• LOG S: -2.55
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3