methyl 3-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)benzoate

• ChemBase编号: 95917
• 分子式: C16H13F3O2S
• 平均质量: 326.3334296
• 单一同位素质量: 326.05883532
• SMILES: O=C(c1cccc(c1)CSc1cccc(c1)C(F)(F)F)OC
• Canonical SMILES: COC(=O)c1cccc(c1)CSc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H13F3O2S/c1-21-15(20)12-5-2-4-11(8-12)10-22-14-7-3-6-13(9-14)16(17,18)19/h2-9H,10H2,1H3
• InChIKey: XBTPPDFBUNUWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)benzoate
• IUPAC传统名: methyl 3-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)benzoate
• 别名: methyl 3-({[3-(trifluoromethyl)phenyl]thio}methyl)benzoate

登记号

• MDL号: MFCD00099983
• PubChem SID: 162082566
• PubChem CID: 2780639

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.1034837
• LogD (pH = 7.4): 5.1034837
• Log P: 5.1034837
• 摩尔折射率: 81.4777 cm^3
• 极化性: 30.257494 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false