6-[(1,1-dioxo-1λ6-thiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase编号: 271247
• 分子式: C12H17NO5S
• 平均质量: 287.33208
• 单一同位素质量: 287.08274365
• SMILES: S1(=O)(=O)CC(NC(=O)C2C(C(=O)O)CC=CC2)CC1
• Canonical SMILES: O=C(C1CC=CCC1C(=O)O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H17NO5S/c14-11(13-8-5-6-19(17,18)7-8)9-3-1-2-4-10(9)12(15)16/h1-2,8-10H,3-7H2,(H,13,14)(H,15,16)
• InChIKey: SISPNTRQQLNRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC传统名: 6-[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• 别名: 6-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

登记号

• MDL号: MFCD12477090
• PubChem SID: 164327157
• PubChem CID: 43396578

理论计算性质

• Acid pKa: 3.8856742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6717465
• LogD (pH = 7.4): -4.273156
• Log P: -1.0522035
• 摩尔折射率: 68.4723 cm^3
• 极化性: 27.176908 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.029

产品相关信息

• 纯度: 95%