4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-2-carboxylic acid

• ChemBase编号: 25775
• 分子式: C15H22O2S
• 平均质量: 266.39898
• 单一同位素质量: 266.13405094
• SMILES: c1(sc2c(c1)CCCCCCCCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1)CCCCCCCCCC2
• InChI: InChI=1S/C15H22O2S/c16-15(17)14-11-12-9-7-5-3-1-2-4-6-8-10-13(12)18-14/h11H,1-10H2,(H,16,17)
• InChIKey: LNSQBMPERJWUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-2-carboxylic acid
• IUPAC传统名: 4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-2-carboxylic acid
• 别名: 4,5,6,7,8,9,10,11,12,13-Decahydrocyclododeca[b]-thiophene-2-carboxylic acid

登记号

• MDL号: MFCD03945184
• PubChem SID: 160989082
• PubChem CID: 5197440

理论计算性质

• Acid pKa: 3.3695848
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6791866
• LogD (pH = 7.4): 2.3854113
• Log P: 5.795816
• 摩尔折射率: 75.2304 cm^3
• 极化性: 28.851503 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false