4-[(2-chlorophenyl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 499811
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: S1(=O)(=O)N(Cc2c(Cl)cccc2)CCOC1
• Canonical SMILES: Clc1ccccc1CN1CCOCS1(=O)=O
• InChI: InChI=1S/C10H12ClNO3S/c11-10-4-2-1-3-9(10)7-12-5-6-15-8-16(12,13)14/h1-4H,5-8H2
• InChIKey: VFZDDAMOFCIPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.04257
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1310002
• LogD (pH = 7.4): 1.1310002
• Log P: 1.1310002
• Molar Refractivity: 61.7199 cm^3
• Polarizability: 24.922165 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: 1.37
• LOG S: -2.03
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2