4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 426447
• Molecular Formular: C11H13ClFNO3S
• Molecular Mass: 293.7422232
• Monoisotopic Mass: 293.02887018
• SMILES: S1(=O)(=O)N(Cc2c(c(ccc2Cl)C)F)CCOC1
• Canonical SMILES: Clc1ccc(c(c1CN1CCOCS1(=O)=O)F)C
• InChI: InChI=1S/C11H13ClFNO3S/c1-8-2-3-10(12)9(11(8)13)6-14-4-5-17-7-18(14,15)16/h2-3H,4-7H2,1H3
• InChIKey: KXUAESHCZUINSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC Traditional name: 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• Synonyms: 4-(6-chloro-2-fluoro-3-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): 1.7871236
• LogD (pH = 7.4): 1.7871236
• Log P: 1.7871236
• Molar Refractivity: 66.9775 cm^3
• Polarizability: 26.45568 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: 1.44
• LOG S: -2.9
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2