(6-chloro-2-methyl-1,1-dioxo-3,4-dihydro-2H-1$l^{6}-benzothiopyran-4-ylidene)amino diethyl phosphate

• ChemBase编号: 85918
• 分子式: C14H19ClNO6PS
• 平均质量: 395.795521
• 单一同位素质量: 395.03592264
• SMILES: S1(=O)(=O)c2ccc(cc2/C(=N/OP(=O)(OCC)OCC)/CC1C)Cl
• Canonical SMILES: CCOP(=O)(O/N=C/1\CC(C)S(=O)(=O)c2c1cc(Cl)cc2)OCC
• InChI: InChI=1S/C14H19ClNO6PS/c1-4-20-23(17,21-5-2)22-16-13-8-10(3)24(18,19)14-7-6-11(15)9-12(13)14/h6-7,9-10H,4-5,8H2,1-3H3
• InChIKey: QMLIXMCZFLCWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-chloro-2-methyl-1,1-dioxo-3,4-dihydro-2H-1$l^{6}-benzothiopyran-4-ylidene)amino diethyl phosphate
• IUPAC传统名: (6-chloro-2-methyl-1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiopyran-4-ylidene)amino diethyl phosphate
• 别名: 6-chloro-4-{[(diethoxyphosphoryl)oxy]imino}-2-methyl-3,4-dihydro-1-benzothiopyran-1,1(2H)-dione

登记号

• MDL号: MFCD01567029
• PubChem SID: 162073034
• PubChem CID: 6291737

理论计算性质

• Acid pKa: 18.77648
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.69176
• LogD (pH = 7.4): 2.6917605
• Log P: 2.6917605
• 摩尔折射率: 90.8187 cm^3
• 极化性: 36.62894 Å^3
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true