2-chloro-5-{[(4-chlorophenyl)methyl]sulfanyl}-3,4-dinitrothiophene

• ChemBase编号: 83060
• 分子式: C11H6Cl2N2O4S2
• 平均质量: 365.21234
• 单一同位素质量: 363.91460404
• SMILES: s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])SCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CSc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H6Cl2N2O4S2/c12-7-3-1-6(2-4-7)5-20-11-9(15(18)19)8(14(16)17)10(13)21-11/h1-4H,5H2
• InChIKey: MMZDLKRGOGOJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{[(4-chlorophenyl)methyl]sulfanyl}-3,4-dinitrothiophene
• IUPAC传统名: 2-chloro-5-{[(4-chlorophenyl)methyl]sulfanyl}-3,4-dinitrothiophene
• 别名: 2-chloro-5-[(4-chlorobenzyl)thio]-3,4-dinitrothiophene

登记号

• MDL号: MFCD00123353
• PubChem SID: 162070179
• PubChem CID: 2779522

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.42265
• LogD (pH = 7.4): 5.42265
• Log P: 5.42265
• 摩尔折射率: 83.1633 cm^3
• 极化性: 31.381653 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false