4-[(5-fluoro-2-methylphenyl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 406504
• Molecular Formular: C11H14FNO3S
• Molecular Mass: 259.2971632
• Monoisotopic Mass: 259.06784253
• SMILES: S1(=O)(=O)N(Cc2c(ccc(c2)F)C)CCOC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCOCS1(=O)=O)C
• InChI: InChI=1S/C11H14FNO3S/c1-9-2-3-11(12)6-10(9)7-13-4-5-16-8-17(13,14)15/h2-3,6H,4-5,7-8H2,1H3
• InChIKey: HTPCUZRFXZUAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-fluoro-2-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC Traditional name: 4-[(5-fluoro-2-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• Synonyms: 4-(5-fluoro-2-methylbenzyl)-1,3,4-oxathiazinane 3,3-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.04257
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1830789
• LogD (pH = 7.4): 1.1830789
• Log P: 1.1830789
• Molar Refractivity: 62.1727 cm^3
• Polarizability: 24.498564 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.29
• LOG S: -2.1
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2