1-hydroxy-N-methyl-1-phenyl-S-(thiophen-2-yl)propane-2-sulfonamido

• ChemBase编号: 230082
• 分子式: C14H17NO3S2
• 平均质量: 311.41968
• 单一同位素质量: 311.06498541
• SMILES: S(=O)(=O)(N(C(C(c1ccccc1)O)C)C)c1sccc1
• Canonical SMILES: CC(N(S(=O)(=O)c1cccs1)C)C(c1ccccc1)O
• InChI: InChI=1S/C14H17NO3S2/c1-11(14(16)12-7-4-3-5-8-12)15(2)20(17,18)13-9-6-10-19-13/h3-11,14,16H,1-2H3
• InChIKey: AOUHEPNDKSJKCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-N-methyl-1-phenyl-S-(thiophen-2-yl)propane-2-sulfonamido
• IUPAC传统名: 1-hydroxy-N-methyl-1-phenyl-S-(thiophen-2-yl)propane-2-sulfonamido
• 别名: Thiophene-2-sulfonic acid (2-hydroxy-1-methyl-2-phenyl-ethyl)-methyl-amide

登记号

• MDL号: MFCD03152448
• PubChem SID: 164285992
• PubChem CID: 3704449

理论计算性质

• Acid pKa: 13.832472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.48378
• LogD (pH = 7.4): 2.4837797
• Log P: 2.48378
• 摩尔折射率: 79.2689 cm^3
• 极化性: 31.883657 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.449

产品相关信息

• 纯度: 95%