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

• ChemBase编号: 529035
• 分子式: C10H10F3NO3S
• 平均质量: 281.2515096
• 单一同位素质量: 281.03334885
• SMILES: S1(=O)(=O)N(Cc2c(cc(c(c2)F)F)F)CCOC1
• Canonical SMILES: Fc1cc(F)c(cc1CN1CCOCS1(=O)=O)F
• InChI: InChI=1S/C10H10F3NO3S/c11-8-4-10(13)9(12)3-7(8)5-14-1-2-17-6-18(14,15)16/h3-4H,1-2,5-6H2
• InChIKey: NBUMYUCTWXMGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4,5-trifluorophenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(2,4,5-trifluorophenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(2,4,5-trifluorobenzyl)-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9550613
• LogD (pH = 7.4): 0.9550613
• Log P: 0.9550613
• 摩尔折射率: 57.5643 cm^3
• 极化性: 22.423666 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.13
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2