10-[(2-hydroxyethyl)sulfanyl]-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase编号: 83949
• 分子式: C14H10O4S
• 平均质量: 274.2918
• 单一同位素质量: 274.0299798
• SMILES: O1C(=O)c2ccc(c3cccc(c23)C1=O)SCCO
• Canonical SMILES: OCCSc1ccc2c3c1cccc3C(=O)OC2=O
• InChI: InChI=1S/C14H10O4S/c15-6-7-19-11-5-4-10-12-8(11)2-1-3-9(12)13(16)18-14(10)17/h1-5,15H,6-7H2
• InChIKey: GYDPRPZFQLDRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[(2-hydroxyethyl)sulfanyl]-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC传统名: 10-[(2-hydroxyethyl)sulfanyl]-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• 别名: 6-[(2-hydroxyethyl)thio]-1H,3H-naphtho[1,8-cd]pyran-1,3-dione

登记号

• MDL号: MFCD00089485
• PubChem SID: 162071065
• PubChem CID: 2781167

理论计算性质

• Acid pKa: 15.475688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.09049
• LogD (pH = 7.4): 2.09049
• Log P: 2.09049
• 摩尔折射率: 73.0696 cm^3
• 极化性: 28.924395 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true