4-methoxy-5,6,7,8-tetrahydronaphthalene-1-sulfonyl chloride

• ChemBase编号: 309347
• 分子式: C11H13ClO3S
• 平均质量: 260.73712
• 单一同位素质量: 260.02739296
• SMILES: S(=O)(=O)(c1c2c(c(cc1)OC)CCCC2)Cl
• Canonical SMILES: COc1ccc(c2c1CCCC2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H13ClO3S/c1-15-10-6-7-11(16(12,13)14)9-5-3-2-4-8(9)10/h6-7H,2-5H2,1H3
• InChIKey: QPLHMLFUSKCACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-5,6,7,8-tetrahydronaphthalene-1-sulfonyl chloride
• IUPAC传统名: 4-methoxy-5,6,7,8-tetrahydronaphthalene-1-sulfonyl chloride
• 别名: 4-methoxy-5,6,7,8-tetrahydro-1-naphthalenesulfonyl chloride

登记号

• CAS号: 1211487-94-3
• MDL号: MFCD14702901

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2141318
• LogD (pH = 7.4): 3.2141318
• Log P: 3.2141318
• 摩尔折射率: 64.1976 cm^3
• 极化性: 25.405428 Å^3
• 极化表面积: 43.37 Å^2