(methanesulfinylmethyl)benzene

• ChemBase编号: 109843
• 分子式: C8H10OS
• 平均质量: 154.2294
• 单一同位素质量: 154.04523594
• SMILES: CS(=O)Cc1ccccc1
• Canonical SMILES: CS(=O)Cc1ccccc1
• InChI: InChI=1S/C8H10OS/c1-10(9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: LISVNGUOWUKZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (methanesulfinylmethyl)benzene
• IUPAC传统名: (methanesulfinylmethyl)benzene
• 别名: BENZYL METHYL SULFOXIDE; [(Methylsulfinyl)methyl]benzene; (+/-)-Benzyl Methyl Sulfoxide; (+/-)-Methyl Benzyl Sulfoxide; Benzyl Methyl Sulfoxide; DS 1; Methyl Benzyl Sulfoxide

登记号

• CAS号: 824-86-2
• PubChem SID: 162096345
• PubChem CID: 69991

理论计算性质

• Acid pKa: 19.6075
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.4687967
• LogD (pH = 7.4): 0.4687967
• Log P: 0.4687967
• 摩尔折射率: 45.3102 cm^3
• 极化性: 17.628109 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05212777

MP Biomedicals Rare Chemical collection