7-nitro-5-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-3-ium-3-olate

• ChemBase编号: 95264
• 分子式: C18H14F3N3O4S
• 平均质量: 425.3816696
• 单一同位素质量: 425.0657116
• SMILES: [n+]1(c(sc2c1cc(cc2[N+](=O)[O-])C(F)(F)F)C(=O)Nc1c(cc(cc1C)C)C)[O-]
• Canonical SMILES: Cc1cc(C)c(c(c1)C)NC(=O)c1sc2c([n+]1[O-])cc(cc2[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C18H14F3N3O4S/c1-8-4-9(2)14(10(3)5-8)22-16(25)17-23(26)12-6-11(18(19,20)21)7-13(24(27)28)15(12)29-17/h4-7H,1-3H3,(H,22,25)
• InChIKey: QMHIOPHEOHWALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-nitro-5-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-3-ium-3-olate
• IUPAC传统名: 7-nitro-5-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-3-ium-3-olate
• 别名: 2-[(Mesitylamino)carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate

登记号

• MDL号: MFCD00115902
• PubChem SID: 162081914
• PubChem CID: 2779461

理论计算性质

• Acid pKa: 9.36348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.270646
• LogD (pH = 7.4): 5.2662396
• Log P: 5.2707024
• 摩尔折射率: 103.376 cm^3
• 极化性: 37.17091 Å^3
• 极化表面积: 100.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false