imino(methyl)phenyl-λ6-sulfanone

• ChemBase编号: 142032
• 分子式: C7H9NOS
• 平均质量: 155.21746
• 单一同位素质量: 155.04048491
• SMILES: CS(=N)(=O)c1ccccc1
• Canonical SMILES: CS(=O)(=N)c1ccccc1
• InChI: InChI=1S/C7H9NOS/c1-10(8,9)7-5-3-2-4-6-7/h2-6,8H,1H3/t10-/m1/s1
• InChIKey: YFYIDTVGWCYSEO-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: imino(methyl)phenyl-λ^6-sulfanone; (R)-imino(methyl)phenyl-λ^6-sulfanone; (S)-imino(methyl)phenyl-λ^6-sulfanone
• IUPAC传统名: imino(methyl)phenyl-λ^6-sulfanone; (R)-imino(methyl)phenyl-λ^6-sulfanone; (S)-imino(methyl)phenyl-λ^6-sulfanone
• 别名: (R)-(-)-S-甲基-S-苯亚磺酰亚胺; (S)-(+)-S-甲基-S-苯亚磺酰亚胺; [S(S)]-S-Methyl-S-phenylsulfoximine; (S)-S-Methyl-S-phenylsulfoximine; (S)-(+)-Methyl Phenyl Sulfoximine; (R)-(-)-S-Methyl-S-phenylsulfoximine; (S)-(+)-S-Methyl-S-phenylsulfoximine

登记号

• CAS号: 60933-65-5; 33903-50-3
• MDL号: MFCD00151460; MFCD00151461
• PubChem SID: 162236263; 24885864; 24846215
• PubChem CID: 25036286

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8244018
• LogD (pH = 7.4): 0.826193
• Log P: 0.82621586
• 摩尔折射率: 41.1833 cm^3
• 极化性: 16.964518 Å^3
• 极化表面积: 40.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 比旋光度: [α]/D +28.5±3°, c = 1 in acetonitrile; [α]/D -28.5±3, c = 1 in acetonitrile

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99.0%; ≥99.0% (GC)
• Empirical Formula (Hill Notation): C7H9NOS

详细说明

Sigma Aldrich - 68916

Other Notes
新型 C1-对称单砜亚胺配体，可用于对映选择性杂 Diels-Alder 反应：喹啉类 C1-对称砜亚胺反应可生成光学纯度高达 96% 的环加合物1
包装
1 g in poly tube
250 mg in poly bottle

Toronto Research Chemicals - M320620

A new ligand for assymmetric catalysis.