3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]-9,10-dihydroanthracene-2-sulfonamide

• ChemBase编号: 63809
• 分子式: C21H12F3NO6S
• 平均质量: 463.3832896
• 单一同位素质量: 463.03374277
• SMILES: Oc1c2C(=O)c3ccccc3C(=O)c2cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1O
• Canonical SMILES: Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S(=O)(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H
• InChIKey: XKVNBCMGEUDKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]-9,10-dihydroanthracene-2-sulfonamide
• IUPAC传统名: 3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
• 别名: 3,4-Dihydroxy-9,10-dioxo-N-(4-(trifluoromethyl)-phenyl)-9,10-dihydroanthracene-2-sulfonamide

登记号

• CAS号: 1313738-90-7
• MDL号: MFCD19443927
• PubChem SID: 162029548
• PubChem CID: 66521681

理论计算性质

• Acid pKa: 5.379011
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.9690588
• LogD (pH = 7.4): 2.5777905
• Log P: 4.3270893
• 摩尔折射率: 107.9187 cm^3
• 极化性: 40.628544 Å^3
• 极化表面积: 120.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%