sodium [({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]sulfonate

• ChemBase编号: 183100
• 分子式: C12H13N2NaO4S2
• 平均质量: 336.36239
• 单一同位素质量: 336.02144319
• SMILES: S(=O)(=O)(SCC(=O)NCCc1c[nH]c2c1cccc2)[O-].[Na+]
• Canonical SMILES: O=C(CSS(=O)(=O)[O-])NCCc1c[nH]c2c1cccc2.[Na+]
• InChI: InChI=1S/C12H14N2O4S2.Na/c15-12(8-19-20(16,17)18)13-6-5-9-7-14-11-4-2-1-3-10(9)11;/h1-4,7,14H,5-6,8H2,(H,13,15)(H,16,17,18);/q;+1/p-1
• InChIKey: QXSOQOMADCQNPU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium [({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]sulfonate
• IUPAC传统名: sodium ({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)sulfanylsulfonate

登记号

• PubChem SID: 164239010
• PubChem CID: 23681904

理论计算性质

• Acid pKa: -1.2655166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3900638
• LogD (pH = 7.4): -1.3900812
• Log P: 0.9863174
• 摩尔折射率: 76.8323 cm^3
• 极化性: 31.732052 Å^3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Na+
• 分类: Derivatives & analogs of Natural Compounds