2-chloro-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzamide

• ChemBase编号: 157540
• 分子式: C17H17ClF4N4O5S
• 平均质量: 500.8522928
• 单一同位素质量: 500.05443122
• SMILES: CC(C)N(C)S(=O)(=O)NC(=O)c1cc(c(cc1Cl)F)n1c(=O)cc(n(c1=O)C)C(F)(F)F
• Canonical SMILES: Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F
• InChI: InChI=1S/C17H17ClF4N4O5S/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29/h5-8H,1-4H3,(H,23,28)
• InChIKey: GNHDVXLWBQYPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzamide
• IUPAC传统名: 2-chloro-4-fluoro-N-[isopropyl(methyl)sulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
• 别名: 2-氯-5-[3,6-二氢-3-甲基-2,6-二氧代-4-(三氟甲基)-1(2H)-嘧啶基]-4-氟代-N-{[甲基(1-甲基乙基)氨基]磺酰基}苯甲酰胺; N′-{2-氯-4-氟代-5-[1,2,3,6-四氢-3-甲基-2,6-二氧代-4-(三氟甲基)嘧啶-1-基]苯甲酰基}-N-异丙基-N-甲磺酰胺; 嘧啶肟草醚; 2-Chloro-5-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-4-fluoro-N-{[methyl(1-methylethyl)amino]sulfonyl}benzamide; N′-{2-Chloro-4-fluoro-5-[1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl}-N-isopropyl-N-methylsulfamide; Saflufenacil

登记号

• CAS号: 372137-35-4
• MDL号: MFCD16875523
• Beilstein号: 11326826
• PubChem SID: 162251677
• PubChem CID: 11571392

理论计算性质

• Acid pKa: 4.097626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0657138
• LogD (pH = 7.4): 0.9548285
• Log P: 1.8960953
• 摩尔折射率: 107.0629 cm^3
• 极化性: 39.829933 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 德国WGK号: 2
• 危险公开号: 50/53
• 安全公开号: 61
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H410
• GHS警示性声明: P273-P501

产品相关信息

• 级别: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H17ClF4N4O5S

详细说明

Sigma Aldrich - 32435

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH