dimethyl 4-(methylsulfanyl)phenyl phosphate

• ChemBase编号: 127073
• 分子式: C9H13O4PS
• 平均质量: 248.235881
• 单一同位素质量: 248.02721653
• SMILES: O=P(Oc1ccc(SC)cc1)(OC)OC
• Canonical SMILES: CSc1ccc(cc1)OP(=O)(OC)OC
• InChI: InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3
• InChIKey: BUDNNLHZOCBLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl 4-(methylsulfanyl)phenyl phosphate
• IUPAC传统名: dimethyl 4-(methylsulfanyl)phenyl phosphate
• 别名: Phosphoric acid; dimethyl 4-(methylthio)phenyl ester; Dimethyl 4-(methylthio)phenyl phosphate

登记号

• CAS号: 3254-63-5
• PubChem SID: 162221396
• PubChem CID: 18621
• Chemspider ID: 17587
• 维基百科标题: Dimethyl_4-(methylthio)phenyl_phosphate

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.3999538
• LogD (pH = 7.4): 2.3999538
• Log P: 2.3999538
• 摩尔折射率: 60.6353 cm^3
• 极化性: 24.285404 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true