1-methyl-5-[(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride

• ChemBase编号: 247098
• 分子式: C8H8ClF3N2O3S
• 平均质量: 304.6739296
• 单一同位素质量: 303.98962547
• SMILES: c1(S(=O)(=O)Cl)cc(n(c1)C)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1cc(cn1C)S(=O)(=O)Cl)NCC(F)(F)F
• InChI: InChI=1S/C8H8ClF3N2O3S/c1-14-3-5(18(9,16)17)2-6(14)7(15)13-4-8(10,11)12/h2-3H,4H2,1H3,(H,13,15)
• InChIKey: YQIVOPCJXKIILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride
• IUPAC传统名: 1-methyl-5-[(2,2,2-trifluoroethyl)carbamoyl]pyrrole-3-sulfonyl chloride
• 别名: 1-methyl-5-[(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride

登记号

• MDL号: MFCD21223828
• PubChem SID: 164303008
• PubChem CID: 65367464

理论计算性质

• Acid pKa: 14.586414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1725227
• LogD (pH = 7.4): 1.1725227
• Log P: 1.1725228
• 摩尔折射率: 59.2104 cm^3
• 极化性: 22.247013 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.626

产品相关信息

• 纯度: 95%