CAS 175202-21-8|methyl (2S)-2-[3,5-bis(trifluoromethyl)benzenesulfonamido]-4-(methylsulfanyl)butanoate|methyl (2S)-2-[3,5-bis(trifluoromethyl)benzenesulfonamido]-4-(methylsulfanyl)butanoate|N-[3,5-B...

基本信息

化学结构

分子式

C₁₄H₁₅F₆NO₄S₂

分子量

439.3936192

精确质量

439.03466929

电荷

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

Canonic Smiles

COC(=O)[C@@H](NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCSC

Isomeric Smiles

c1(cc(cc(c1)S(=O)(=O)N[C@@H](CCSC)C(=O)OC)C(F)(F)F)C(F)(F)F

计算属性

JChem

Acid pKa

9.761962

质子受体

质子供体

LogD (pH = 5.5)

3.4026985

LogD (pH = 7.4)

3.4010515

Log P

3.4027195

摩尔折射率

87.4963

极化性

33.30211

极化表面积

72.47

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

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 esterMethyl (2S)-2-{[3,5-bis(trifluoromethyl)phenyl]sulphonamido}-4-(methylsulphanyl)butanoateMethyl (2S)-2-{[3,5-bis(trifluoromethyl)phenyl]sulphonamido}-4-(methylthio)butanoateN-{[3,5-Bis(trifluoromethyl)phenyl]sulphonyl}-L-methionine methyl esterMethyl (2S)-2-({[3,5-bis(trifluoromethyl)phenyl]sulphonyl}amino)-4-(methylthio)butanoate 97%

IUPAC标准名

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

名称和标识

数据登录号

CAS号

MDL号

PubChem CID

PubChem SID