2-[(S)-4-methylbenzenesulfinyl]-1-{2-[(S)-4-methylbenzenesulfinyl]naphthalen-1-yl}naphthalene

• ChemBase编号: 143316
• 分子式: C34H26O2S2
• 平均质量: 530.69904
• 单一同位素质量: 530.13742207
• SMILES: Cc1ccc(cc1)[S@](=O)c1ccc2ccccc2c1c1c2ccccc2ccc1[S@@](=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[S@](=O)c1ccc2c(c1c1c(ccc3c1cccc3)[S@@](=O)c1ccc(cc1)C)cccc2
• InChI: InChI=1S/C34H26O2S2/c1-23-11-17-27(18-12-23)37(35)31-21-15-25-7-3-5-9-29(25)33(31)34-30-10-6-4-8-26(30)16-22-32(34)38(36)28-19-13-24(2)14-20-28/h3-22H,1-2H3/t37-,38-/m0/s1
• InChIKey: GAWRHNNPYUEUOO-UWXQCODUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(S)-4-methylbenzenesulfinyl]-1-{2-[(S)-4-methylbenzenesulfinyl]naphthalen-1-yl}naphthalene
• IUPAC传统名: 2-[(S)-4-methylbenzenesulfinyl]-1-{2-[(S)-4-methylbenzenesulfinyl]naphthalen-1-yl}naphthalene
• 别名: (P,S,S)-1,1′-Binaphthalene-2,2′-diyl-bis(p-tolylsulfoxide); (P,S,S)-pTol-BINASO; (S)-2,2′-Bis-((S)-toluene-4-sulfinyl)-[1,1′]binaphthalenyl; (1S)-2,2′-Bis[(S)-(4-methylphenyl)sulfinyl]-1,1′-binaphthalene; (M,S,S)-1,1′-Binaphthalene-2,2′-diyl-bis(p-tolylsulfoxide); (M,S,S)-pTol-BINASO; (R)-2,2′-Bis-((S)-toluene-4-sulfinyl)-[1,1′]binaphthalenyl; (1R)-2,2′-Bis[(S)-(4-methylphenyl)sulfinyl]-1,1′-binaphthalene

登记号

• CAS号: 722455-73-4; 722455-72-3
• MDL号: MFCD18427912
• PubChem SID: 162237537
• PubChem CID: 71310922

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.255483
• LogD (pH = 7.4): 8.255483
• Log P: 8.255483
• 摩尔折射率: 162.2886 cm^3
• 极化性: 66.87733 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 比旋光度: [α]/D -750±25°, c = 1 in chloroform

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338

产品相关信息

• 纯度: ≥96.5% (HPLC); 97%
• 光学纯度: ee: ≥97.0%
• Empirical Formula (Hill Notation): C34H26O2S2

详细说明

Sigma Aldrich - 726443

Analysis Note
diastereometric purity ≥97.0%