(1S)-S-[3,5-bis(trifluoromethyl)phenyl]-1-(hydrazinecarbonyl)-3-(methylsulfanyl)propane-1-sulfonamido

• ChemBase编号: 100478
• 分子式: C13H15F6N3O3S2
• 平均质量: 439.3969192
• 单一同位素质量: 439.04590268
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H](C(=O)NN)CCSC
• Canonical SMILES: NNC(=O)[C@@H](NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCSC
• InChI: InChI=1S/C13H15F6N3O3S2/c1-26-3-2-10(11(23)21-20)22-27(24,25)9-5-7(12(14,15)16)4-8(6-9)13(17,18)19/h4-6,10,22H,2-3,20H2,1H3,(H,21,23)/t10-/m0/s1
• InChIKey: SXEIAYCCOIRYQN-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (1S)-S-[3,5-bis(trifluoromethyl)phenyl]-1-(hydrazinecarbonyl)-3-(methylsulfanyl)propane-1-sulfonamido
• IUPAC传统名: (1S)-S-[3,5-bis(trifluoromethyl)phenyl]-1-(hydrazinecarbonyl)-3-(methylsulfanyl)propane-1-sulfonamido
• 别名: N-[3,5-Bis(trifluoromethyl)benzenesulphonyl]-L-methionyl hydrazide 97%

登记号

• CAS号: 175202-22-9
• MDL号: MFCD00084900
• PubChem SID: 162087834
• PubChem CID: 40429213

理论计算性质

• Acid pKa: 9.614455
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1524389
• LogD (pH = 7.4): 2.1510446
• Log P: 2.1534073
• 摩尔折射率: 89.0335 cm^3
• 极化性: 33.326797 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 192-195°C

安全信息

• 保存注意事项: Irritant/Stench