2-(1,1-dioxo-1λ6-thian-4-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

• ChemBase编号: 813178
• 分子式: C22H23NO6S
• 平均质量: 429.48612
• 单一同位素质量: 429.12460846
• SMILES: C(C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)C1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(NC(C1CCS(=O)(=O)CC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO6S/c24-21(25)20(14-9-11-30(27,28)12-10-14)23-22(26)29-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19-20H,9-13H2,(H,23,26)(H,24,25)
• InChIKey: CFGFSMGWGYVIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thian-4-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC传统名: (1,1-dioxo-1λ^6-thian-4-yl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• 别名: (1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)[[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO]ACETIC ACID

登记号

• CAS号: 369402-98-2

理论计算性质

• Acid pKa: 3.4655871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.035579987
• LogD (pH = 7.4): -1.396227
• Log P: 1.9891533
• 摩尔折射率: 110.4765 cm^3
• 极化性: 44.82449 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%