2-[2-(trifluoromethyl)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 230959
• 分子式: C17H14F3NO4S
• 平均质量: 385.3575696
• 单一同位素质量: 385.05956359
• SMILES: S(=O)(=O)(N1C(Cc2c(C1)cccc2)C(=O)O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H14F3NO4S/c18-17(19,20)13-7-3-4-8-15(13)26(24,25)21-10-12-6-2-1-5-11(12)9-14(21)16(22)23/h1-8,14H,9-10H2,(H,22,23)
• InChIKey: FDCARSJLJIFTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethyl)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-[2-(trifluoromethyl)benzenesulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-(2-Trifluoromethyl-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

登记号

• MDL号: MFCD03964603
• PubChem SID: 164286869
• PubChem CID: 3814213

理论计算性质

• Acid pKa: 3.4495592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3186672
• LogD (pH = 7.4): -0.031067008
• Log P: 3.3587785
• 摩尔折射率: 87.7351 cm^3
• 极化性: 33.578815 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.201

产品相关信息

• 纯度: 95%