{[(4R)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]sulfinyl}benzene

• ChemBase编号: 176374
• 分子式: C15H18OS
• 平均质量: 246.36782
• 单一同位素质量: 246.1078362
• SMILES: C1C(=CC[C@@H](C1)C(=C)C)S(=O)c1ccccc1
• Canonical SMILES: CC(=C)[C@@H]1CCC(=CC1)S(=O)c1ccccc1
• InChI: InChI=1S/C15H18OS/c1-12(2)13-8-10-15(11-9-13)17(16)14-6-4-3-5-7-14/h3-7,10,13H,1,8-9,11H2,2H3/t13-,17?/m0/s1
• InChIKey: DABJLJPNOMGZNM-CWQZNGJJSA-N

名称和登记号

名称

• IUPAC标准名: {[(4R)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]sulfinyl}benzene
• IUPAC传统名: [(4R)-4-(prop-1-en-2-yl)cyclohex-1-en-1-ylsulfinyl]benzene
• 别名: [4-(1-Methylethenyl)-1-cyclohexen-1-yl] Phenyl Sulfoxide; [[(4R)-4-(1-Methylethenyl)-1-cyclohexen-1-yl]sulfinyl]benzene; (4R)-Perillyl Phenyl Sulfoxide

登记号

• PubChem SID: 164232284
• PubChem CID: 71751522

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.301203
• LogD (pH = 7.4): 3.301203
• Log P: 3.301203
• 摩尔折射率: 76.3195 cm^3
• 极化性: 29.32143 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - P287430

Intermediate in the preparation of Perillaldehyde.