2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

• ChemBase编号: 154188
• 分子式: C16H16F3NO2S
• 平均质量: 343.3639496
• 单一同位素质量: 343.08538442
• SMILES: Cc1cc(c(c(c1)C)S(=O)(=O)Nc1cccc(c1)C(F)(F)F)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3NO2S/c1-10-7-11(2)15(12(3)8-10)23(21,22)20-14-6-4-5-13(9-14)16(17,18)19/h4-9,20H,1-3H3
• InChIKey: ZIIUUSVHCHPIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide
• IUPAC传统名: 2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
• 别名: N-(3-Trifluoromethylphenyl)-2,4,6-trimethylbenzenesulfonamide; m-3M3FBS; m-3M3FBS; 2,4,6-Trimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide; 2,4,6-Trimethyl-N-(3-trifluoromethyl-phenyl)-benzenesulfonamide

登记号

• CAS号: 200933-14-8
• MDL号: MFCD00095824
• PubChem SID: 162248327
• PubChem CID: 761523

理论计算性质

• Acid pKa: 8.128172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.878119
• LogD (pH = 7.4): 4.813739
• Log P: 4.8790236
• 摩尔折射率: 83.9875 cm^3
• 极化性: 31.562683 Å^3
• 极化表面积: 46.17 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: DMSO: >20 mg/mL
• 外观: white powder
• 熔点: 114-114.8 °C(lit.); 114-118°C; 88 - 90°C
• 疏水性(logP): 5.303

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: >97% (HPLC); 95%; 97%
• Empirical Formula (Hill Notation): C16H16F3NO2S

详细说明

Sigma Aldrich - T5699

Biochem/physiol Actions
First known direct activator of phospholipase C (activates β2, β3, γ1, γ2, δ1 isoforms).