4-[(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)methyl]benzoic acid

• ChemBase编号: 42507
• 分子式: C12H15NO4S
• 平均质量: 269.3168
• 单一同位素质量: 269.07217897
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-18(16,17)8-6-13/h1-4H,5-9H2,(H,14,15)
• InChIKey: HMVAVIKQXATKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)methyl]benzoic acid; 4-[(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)methyl]benzoic acid; 4-[(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)methyl]benzoic acid
• 别名: 4-[(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]benzenecarboxylic acid; 4-[(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-methyl]benzenecarboxylic acid; 4-(4'-Carboxybenzyl)thiomorpholine 1,1-dioxide; 4-(4-Carboxybenzyl)thiomorpholine 1,1-dioxide; 4-[(1,1-Dioxidothiomorpholin-4-yl)methyl]benzoic acid

登记号

• CAS号: 465514-21-0
• MDL号: MFCD03086503
• PubChem SID: 162047270
• PubChem CID: 2777787

理论计算性质

• Acid pKa: 4.135312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2169476
• LogD (pH = 7.4): -2.8878229
• Log P: -0.08313219
• 摩尔折射率: 67.4587 cm^3
• 极化性: 26.877853 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 220 - 222 °C; 220-222°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: > 95%; >95%; 95%