methyl 2-{[5-(benzyloxy)-2-nitrophenyl]sulfanyl}benzoate

• ChemBase编号: 161694
• 分子式: C21H17NO5S
• 平均质量: 395.42838
• 单一同位素质量: 395.08274365
• SMILES: c1cc(cc(c1[N+](=O)[O-])Sc1c(cccc1)C(=O)OC)OCc1ccccc1
• Canonical SMILES: COC(=O)c1ccccc1Sc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H17NO5S/c1-26-21(23)17-9-5-6-10-19(17)28-20-13-16(11-12-18(20)22(24)25)27-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
• InChIKey: JXYULDYPJMABHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(benzyloxy)-2-nitrophenyl]sulfanyl}benzoate
• IUPAC传统名: methyl 2-{[5-(benzyloxy)-2-nitrophenyl]sulfanyl}benzoate
• 别名: 2-[[2-Nitro-5-(phenylmethoxy)phenyl]thio]benzoic Acid Methyl Ester; 4-Benzyloxy-2-(2'-carbomethoxy)thiophenylnitrobenzene

登记号

• CAS号: 329217-03-0
• PubChem SID: 162255829
• PubChem CID: 10500894

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.6722584
• LogD (pH = 7.4): 5.6722584
• Log P: 5.6722584
• 摩尔折射率: 109.1679 cm^3
• 极化性: 41.36039 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Oil