2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzene-1-sulfonic acid

• ChemBase编号: 129034
• 分子式: C23H24O12S3
• 平均质量: 588.62446
• 单一同位素质量: 588.04298921
• SMILES: O=S(=O)(O)c1cc(c(cc1O)C)Cc1cc(c(O)c(c1C)Cc1cc(c(O)cc1C)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Cc1cc(O)c(cc1Cc1cc(c(c(c1C)Cc1cc(c(cc1C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)
• InChIKey: ACZKMKGNTMOPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzene-1-sulfonic acid
• IUPAC传统名: policresulen
• 别名: Policresulen

登记号

• CAS号: 101418-00-2
• PubChem SID: 162223335
• PubChem CID: 3050404
• ATC码: QG51AD02; D08AE02; G01AX03
• Chemspider ID: 2312470
• 维基百科标题: Policresulen

理论计算性质

• Acid pKa: -2.8962688
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -0.8500681
• LogD (pH = 7.4): -0.85011494
• Log P: 6.2791224
• 摩尔折射率: 138.4662 cm^3
• 极化性: 54.202896 Å^3
• 极化表面积: 223.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: topical