N-[3,5-bis(trifluoromethyl)benzenesulfonyl]-2,6-dichloropyridine-4-carboximidamide

• ChemBase编号: 96093
• 分子式: C14H7Cl2F6N3O2S
• 平均质量: 466.1856992
• 单一同位素质量: 464.95402216
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=N)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: N=C(c1cc(Cl)nc(c1)Cl)NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7Cl2F6N3O2S/c15-10-1-6(2-11(16)24-10)12(23)25-28(26,27)9-4-7(13(17,18)19)3-8(5-9)14(20,21)22/h1-5H,(H2,23,25)
• InChIKey: RSMWWIABHLLQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)benzenesulfonyl]-2,6-dichloropyridine-4-carboximidamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)benzenesulfonyl]-2,6-dichloropyridine-4-carboximidamide
• 别名: N1-[(2,6-dichloro-4-pyridyl)(imino)methyl]-3,5-di(trifluoromethyl)benzene-1-sulphonamide

登记号

• MDL号: MFCD00831602
• PubChem SID: 162082742
• PubChem CID: 5709334

理论计算性质

• Acid pKa: 9.427618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.621129
• LogD (pH = 7.4): 4.617597
• Log P: 4.621189
• 摩尔折射率: 102.447 cm^3
• 极化性: 33.721996 Å^3
• 极化表面积: 82.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true