2-formyl-4-nitrophenyl 3,5-bis(trifluoromethyl)benzene-1-sulfonate

• ChemBase编号: 95287
• 分子式: C15H7F6NO6S
• 平均质量: 443.2745992
• 单一同位素质量: 442.98982727
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Oc1ccc(cc1C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1OS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C15H7F6NO6S/c16-14(17,18)9-4-10(15(19,20)21)6-12(5-9)29(26,27)28-13-2-1-11(22(24)25)3-8(13)7-23/h1-7H
• InChIKey: POHZNUJQTFHRTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-formyl-4-nitrophenyl 3,5-bis(trifluoromethyl)benzene-1-sulfonate
• IUPAC传统名: 2-formyl-4-nitrophenyl 3,5-bis(trifluoromethyl)benzenesulfonate
• 别名: 2-formyl-4-nitrophenyl 3,5-di(trifluoromethyl)benzene-1-sulphonate

登记号

• MDL号: MFCD00107046
• PubChem SID: 162081937
• PubChem CID: 2779507

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.598255
• LogD (pH = 7.4): 4.598255
• Log P: 4.598255
• 摩尔折射率: 86.7965 cm^3
• 极化性: 31.564259 Å^3
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true