1-(4-methylbenzenesulfonyl)-3-(naphthalene-1-carbonyl)-1H-pyrrole

• ChemBase编号: 178781
• 分子式: C22H17NO3S
• 平均质量: 375.44028
• 单一同位素质量: 375.09291441
• SMILES: c12cccc(c1cccc2)C(=O)c1cn(cc1)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc(c1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H17NO3S/c1-16-9-11-19(12-10-16)27(25,26)23-14-13-18(15-23)22(24)21-8-4-6-17-5-2-3-7-20(17)21/h2-15H,1H3
• InChIKey: GIFKSZBCBSWUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylbenzenesulfonyl)-3-(naphthalene-1-carbonyl)-1H-pyrrole
• IUPAC传统名: 1-(4-methylbenzenesulfonyl)-3-(naphthalene-1-carbonyl)pyrrole
• 别名: [1-[(4-Methylphenyl)sulfonyl]-1H-pyrrol-3-yl]-1-naphthalenyl-methanone; 1-[(4-Methylphenyl)sulfonyl]-3-(1-naphthalenylcarbonyl)-1H-pyrrole; 1-Tosyl-3-(1-naphthoyl)pyrrole

登记号

• CAS号: 129667-10-3
• PubChem SID: 164234691
• PubChem CID: 71464266

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.944755
• LogD (pH = 7.4): 4.944755
• Log P: 4.944755
• 摩尔折射率: 105.904 cm^3
• 极化性: 42.69906 Å^3
• 极化表面积: 56.14 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

• 溶解度: Chloroform; Dichloromethane; Dimethylformamide; Ethyl Acetate; Methanol
• 外观: Brown Foam

详细说明

Toronto Research Chemicals - T670250

Used in the preparation of 1-alkyl-3-(1-naphthoyl)pyrroles, a new class of cannabinoid.