3-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 13068
• 分子式: C13H17NO5S
• 平均质量: 299.34278
• 单一同位素质量: 299.08274365
• SMILES: O=C(C1C(C2C=CC1C2)C(=O)O)NC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)C2)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H17NO5S/c15-12(14-9-3-4-20(18,19)6-9)10-7-1-2-8(5-7)11(10)13(16)17/h1-2,7-11H,3-6H2,(H,14,15)(H,16,17)
• InChIKey: XIRXKFDSWCTJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: 3-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: 3-(1,1-Dioxotetrahydro-1lambda*6*-thiophen-3-ylca-rbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• MDL号: MFCD04116077
• PubChem SID: 160976375
• PubChem CID: 648172

理论计算性质

• Acid pKa: 3.8481808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0421946
• LogD (pH = 7.4): -4.62608
• Log P: -1.38646
• 摩尔折射率: 71.1663 cm^3
• 极化性: 28.292782 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false