methyl 2-{4-[(nitrooxy)methyl]benzoylsulfanyl}benzoate

• ChemBase编号: 155741
• 分子式: C16H13NO6S
• 平均质量: 347.34252
• 单一同位素质量: 347.04635814
• SMILES: COC(=O)c1ccccc1SC(=O)c1ccc(cc1)CO[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccccc1SC(=O)c1ccc(cc1)CO[N+](=O)[O-]
• InChI: InChI=1S/C16H13NO6S/c1-22-15(18)13-4-2-3-5-14(13)24-16(19)12-8-6-11(7-9-12)10-23-17(20)21/h2-9H,10H2,1H3
• InChIKey: JDIVRBDMTYQVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(nitrooxy)methyl]benzoylsulfanyl}benzoate
• IUPAC传统名: methyl 2-{4-[(nitrooxy)methyl]benzoylsulfanyl}benzoate
• 别名: SE 175

登记号

• CAS号: 258278-64-7
• MDL号: MFCD03412030
• PubChem SID: 24899514; 162249879
• PubChem CID: 10521574

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2703147
• LogD (pH = 7.4): 4.2703147
• Log P: 4.2703147
• 摩尔折射率: 89.8394 cm^3
• 极化性: 33.808292 Å^3
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97%
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C16H13NO6S

详细说明

Sigma Aldrich - S2189

Biochem/physiol Actions
An organic nitrate compound that acts as an NO donor in vivo following reductive transformation of the nitrate group to nitric oxide.