CAS 255050-65-8 Methyl 6-(((trifluoromethyl)sulfonyl)oxy)-1-naphthoate (HCID 22622428)

基本情報

CAS: 255050-65-8
標準SMILES: COC(=O)c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIKey: HYZIXTMJSDGSDH-UHFFFAOYSA-N
分子式: C13H9F3O5S
平均分子量: 334.27 g/mol

名称と識別子

優先名称: Methyl 6-(((trifluoromethyl)sulfonyl)oxy)-1-naphthoate
IUPAC: methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
英語名: methyl 6-(trifluoromethylsulfonyloxy)-1-naphthoate
分子式: C13H9F3O5S
分子量: 334.27

名称と別名

255050-65-8methyl 6-(((trifluoromethyl)sulfonyl)oxy)-1-naphthoateMethyl 6-{[(trifluoromethyl)sulfonyl]oxy}-1-naphthoateMethyl 6-[[(Trifluoromethyl)sulfonyl]oxy]-1-naphthoateSCHEMBL272962MFCD26398485SY461937DB-334708Methyl 6-(trifluoromethylsulfonyloxy)-1-naphthoatemethyl-6-(trifluoromethylsulfonyloxy)-1-napthoatemethyl 6-(((trifluoromethyl)sulfonyl)oxy) -1-naphthoate6-trifluoromethanesulfonyloxy-naphthalene-1-carboxylic acid methyl ester

名称をさらに表示

6-[[(trifluoromethyl)sulfonyl]oxy]-1-Naphthalenecarboxylic acid methylester1-Naphthalenecarboxylic acid, 6-[[(trifluoromethyl)sulfonyl]oxy]-, methyl ester

データベース識別子

CAS: 255050-65-8
PubChem CID: 22622428
EC Number: 194-932-6

物性

構造計算による物性

XLogP: 3.8
極性表面積: 78.1 Å²
水素結合供与体数: 0
水素結合受容体数: 8
回転可能結合数: 4
重原子数: 22
形式電荷: 0
複雑度: 511

物理化学的性質

InChI: InChI=1S/C13H9F3O5S/c1-20-12(17)11-4-2-3-8-7-9(5-6-10(8)11)21-22(18,19)13(14,15)16/h2-7H,1H3
InChIKey: HYZIXTMJSDGSDH-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=C2C(C=C(OS(C(F)(F)F)(=O)=O)C=C2)=CC=C1