2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl](1,2,3-13C3)propan-2-yl}sulfanyl)phenol

• ChemBase编号: 142574
• 分子式: C31H48O2S2
• 平均质量: 519.81958451
• 单一同位素质量: 519.31963729
• SMILES: CC(C)(C)c1cc(cc(c1O)C(C)(C)C)S[13C]([13CH3])([13CH3])Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: [13CH3][13C](Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)[13CH3]
• InChI: InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3/i13+1,14+1,31+1
• InChIKey: FYPMFJGVHOHGLL-DGVNISHSSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl](1,2,3-^1^3C₃)propan-2-yl}sulfanyl)phenol
• IUPAC传统名: 2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl](1,2,3-^1^3C₃)propan-2-yl}sulfanyl)phenol
• 别名: 普罗布考-丙酰基-13C3; Probucol-propanyl-13C3

登记号

• MDL号: MFCD11656123
• PubChem SID: 162236801
• PubChem CID: 53442249

理论计算性质

• Acid pKa: 10.290911
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 10.569517
• LogD (pH = 7.4): 10.568969
• Log P: 10.569524
• 摩尔折射率: 159.259 cm^3
• 极化性: 61.9502 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 质量偏移: M+3

安全信息

• 德国WGK号: 2
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 519.79 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C28H48O2S2

详细说明

Sigma Aldrich - 705802

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.