2-diphenylmethanesulfinylacetic acid; propan-2-ylbenzene

• ChemBase编号: 174436
• 分子式: C24H26O3S
• 平均质量: 394.52644
• 单一同位素质量: 394.16026569
• SMILES: c1ccccc1C([S@](=O)CC(=O)O)c1ccccc1.c1cc(ccc1)C(C)C
• Canonical SMILES: CC(c1ccccc1)C.OC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H14O3S.C9H12/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-8(2)9-6-4-3-5-7-9/h1-10,15H,11H2,(H,16,17);3-8H,1-2H3/t19-;/m1./s1
• InChIKey: NIQNWUAAOBAEOI-FSRHSHDFSA-N

名称和登记号

名称

• IUPAC标准名: 2-diphenylmethanesulfinylacetic acid; propan-2-ylbenzene
• IUPAC传统名: (R)-diphenylmethanesulfinylacetic acid; cumene
• 别名: (S)-α-Methylbenzenemethanamine (R)-[(Diphenylmethyl)sulfinyl]acetate; (R)-Modafinil Carboxylate (S)-α-Methylbenzenemethanamine Salt

登记号

• CAS号: 112245-25-7
• PubChem SID: 164230346
• PubChem CID: 71750647

理论计算性质

• Acid pKa: 4.0638003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89144456
• LogD (pH = 7.4): -0.7815634
• Log P: 2.339777
• 摩尔折射率: 75.5664 cm^3
• 极化性: 29.565556 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 144-148°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere