(3,4-difluorophenyl)(3-methanesulfonylphenyl)methanamine hydrochloride

• ChemBase编号: 283954
• 分子式: C14H14ClF2NO2S
• 平均质量: 333.7812664
• 单一同位素质量: 333.04018381
• SMILES: S(=O)(=O)(c1cc(C(c2cc(c(cc2)F)F)N)ccc1)C.Cl
• Canonical SMILES: NC(c1cccc(c1)S(=O)(=O)C)c1ccc(c(c1)F)F.Cl
• InChI: InChI=1S/C14H13F2NO2S.ClH/c1-20(18,19)11-4-2-3-9(7-11)14(17)10-5-6-12(15)13(16)8-10;/h2-8,14H,17H2,1H3;1H
• InChIKey: QZOFOWDLPKMYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-difluorophenyl)(3-methanesulfonylphenyl)methanamine hydrochloride
• IUPAC传统名: (3,4-difluorophenyl)(3-methanesulfonylphenyl)methanamine hydrochloride
• 别名: (3,4-difluorophenyl)(3-methanesulfonylphenyl)methanamine hydrochloride

登记号

• MDL号: MFCD20502036
• PubChem SID: 180669485
• PubChem CID: 54595814

理论计算性质

• Acid pKa: 19.69434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48410556
• LogD (pH = 7.4): 1.1990517
• Log P: 2.008967
• 摩尔折射率: 73.2506 cm^3
• 极化性: 28.635815 Å^3
• 极化表面积: 60.16 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

• 熔点: 222 - 224°C
• 疏水性(logP): 1.017

产品相关信息

• 纯度: 95%