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

• ChemBase编号: 593580
• 分子式: C10H12ClNO3S
• 平均质量: 261.72518
• 单一同位素质量: 261.02264193
• SMILES: S1(=O)(=O)N(Cc2cc(Cl)ccc2)CCOC1
• Canonical SMILES: Clc1cccc(c1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C10H12ClNO3S/c11-10-3-1-2-9(6-10)7-12-4-5-15-8-16(12,13)14/h1-3,6H,4-5,7-8H2
• InChIKey: VPBBYVJYBIXCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(3-chlorobenzyl)-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): 1.1310002
• LogD (pH = 7.4): 1.1310002
• Log P: 1.1310002
• 摩尔折射率: 61.7199 cm^3
• 极化性: 24.91828 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: 1.37
• LOG S: -2.03
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2