N-[3-(methanesulfonylsulfanyl)propyl]-4-(pyren-1-yl)butanamide

• ChemBase编号: 177138
• 分子式: C24H25NO3S2
• 平均质量: 439.5902
• 单一同位素质量: 439.12758567
• SMILES: c1c2c3c4c(c1)ccc(c4ccc3ccc2)CCCC(=O)NCCCSS(=O)(=O)C
• Canonical SMILES: O=C(CCCc1ccc2c3c1ccc1c3c(cc2)ccc1)NCCCSS(=O)(=O)C
• InChI: InChI=1S/C24H25NO3S2/c1-30(27,28)29-16-4-15-25-22(26)8-3-5-17-9-10-20-12-11-18-6-2-7-19-13-14-21(17)24(20)23(18)19/h2,6-7,9-14H,3-5,8,15-16H2,1H3,(H,25,26)
• InChIKey: GHYWVVCHPGNCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methanesulfonylsulfanyl)propyl]-4-(pyren-1-yl)butanamide
• IUPAC传统名: N-[3-(methanesulfonylsulfanyl)propyl]-4-(pyren-1-yl)butanamide
• 别名: Methanesulfonothioic Acid S-[2-[[1-Oxo-4-(1-pyrenyl)butyl]amino]propyl] Ester; 1-Pyrenebutyryl Aminopropyl Methanethiosulfonate

登记号

• PubChem SID: 164233048
• PubChem CID: 71751884

理论计算性质

• Acid pKa: 15.668856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.028512
• LogD (pH = 7.4): 4.0285125
• Log P: 4.0285125
• 摩尔折射率: 124.3602 cm^3
• 极化性: 52.747967 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P989010

A fluoresent compound used for the rapid and selective modification of sulfhydryl groups of enzymes.