methyl (2S)-2-[3,5-bis(trifluoromethyl)benzenesulfonamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 9724
• 分子式: C14H15F6NO4S2
• 平均质量: 439.3936192
• 单一同位素质量: 439.03466929
• SMILES: c1(cc(cc(c1)S(=O)(=O)N[C@@H](CCSC)C(=O)OC)C(F)(F)F)C(F)(F)F
• Canonical SMILES: COC(=O)[C@@H](NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCSC
• InChI: InChI=1S/C14H15F6NO4S2/c1-25-12(22)11(3-4-26-2)21-27(23,24)10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7,11,21H,3-4H2,1-2H3/t11-/m0/s1
• InChIKey: RGAYLERNFQMFEZ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[3,5-bis(trifluoromethyl)benzenesulfonamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2S)-2-[3,5-bis(trifluoromethyl)benzenesulfonamido]-4-(methylsulfanyl)butanoate
• 别名: N-[3,5-Bis(trifluoromethyl)benzenesulfonyl]-L-methionine methyl ester; Methyl (2S)-2-{[3,5-bis(trifluoromethyl)phenyl]sulphonamido}-4-(methylsulphanyl)butanoate; Methyl (2S)-2-{[3,5-bis(trifluoromethyl)phenyl]sulphonamido}-4-(methylthio)butanoate; N-{[3,5-Bis(trifluoromethyl)phenyl]sulphonyl}-L-methionine methyl ester; Methyl (2S)-2-({[3,5-bis(trifluoromethyl)phenyl]sulphonyl}amino)-4-(methylthio)butanoate 97%

登记号

• CAS号: 175202-21-8
• MDL号: MFCD00084899
• PubChem SID: 160973031
• PubChem CID: 2736110

理论计算性质

• Acid pKa: 9.761962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4026985
• LogD (pH = 7.4): 3.4010515
• Log P: 3.4027195
• 摩尔折射率: 87.4963 cm^3
• 极化性: 33.30211 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 99-102°C

安全信息

• 保存注意事项: Irritant/Stench
• TSCA收录: false