(1S,6S,8R)-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane-3,3-dione

• ChemBase编号: 147095
• 分子式: C10H15NO3S
• 平均质量: 229.296
• 单一同位素质量: 229.07726435
• SMILES: CC1([C@@H]2CC[C@@]31CS(=O)(=O)N1[C@@]3(C2)O1)C
• Canonical SMILES: O=S1(=O)C[C@@]23[C@]4(N1O4)C[C@H](C3(C)C)CC2
• InChI: InChI=1S/C10H15NO3S/c1-8(2)7-3-4-9(8)6-15(12,13)11-10(9,5-7)14-11/h7H,3-6H2,1-2H3/t7-,9+,10+,11?/m1/s1
• InChIKey: GBBJBUGPGFNISJ-YDQXZVTASA-N

名称和登记号

名称

• IUPAC标准名: (1S,6S,8R)-11,11-dimethyl-5-oxa-3λ^6-thia-4-azatetracyclo[6.2.1.0^1,^6.0^4,^6]undecane-3,3-dione
• IUPAC传统名: (1S,6S,8R)-11,11-dimethyl-5-oxa-3λ^6-thia-4-azatetracyclo[6.2.1.0^1,^6.0^4,^6]undecane-3,3-dione
• 别名: (1S)-(+)-(樟脑磺)哑嗪; (1S)-(+)-2,N-环氧基-exo-10,2-莰烷磺内酰胺; (1S)-(+)-(10-樟脑磺)哑嗪; (1S)-(+)-(Camphorylsulfonyl)oxaziridine; (1S)-(+)-2,N-Epoxy-exo-10,2-bornanesultam; (1S)-(+)-(10-Camphorsulfonyl)oxaziridine; (1S)-(+)-(10-Camphorsulfonyl)oxaziridine; (1S)-(+)-(Camphorylsulfonyl)oxaziridine

登记号

• CAS号: 104322-63-6
• MDL号: MFCD21332910
• Beilstein号: 6274370
• PubChem SID: 162241286; 24861312
• PubChem CID: 7128360

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0614272
• LogD (pH = 7.4): 1.0614272
• Log P: 1.0614272
• 摩尔折射率: 53.2171 cm^3
• 极化性: 22.321064 Å^3
• 极化表面积: 49.68 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172-174 °C(lit.)
• 比旋光度: [α]20/D +45±3°, c = 2.2% in chloroform; [α]28/D +45°, c = 2 in chloroform

安全信息

• 德国WGK号: 3
• 安全公开号: 22-24/25
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (CHN)
• 级别: puriss.
• 杂质: <1% toluene
• Empirical Formula (Hill Notation): C10H15NO3S

详细说明

Sigma Aldrich - 345350

包装
1 g in glass bottle