Chem
J-GLOBAL ID:200907018541096244   Nikkaji number:J1.132.516E

2-(4-Methylphenyl)-3β-hydroperoxy-2,3,4,5,6,7-hexahydro-1,2-benzisothiazole 1-oxide

2-(4-メチルフェニル)-3β-ヒドロペルオキシ-2,3,4,5,6,7-ヘキサヒドロ-1,2-ベンゾイソチアゾール1-オキシド
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C14H17NO2[O-][S+]
Molecular formula furigana: C14-H17-N-O3-S
Molecular weight: 279.350
InChI: InChI=1S/C14H17NO3S/c1-10-6-8-11(9-7-10)15-14(18-16)12-4-2-3-5-13(12)19(15)17/h6-9,14,16H,2-5H2,1H3/t14-,19?/m0/s1
InChI key: GEKFDQXOWUIROD-KTQQKIMGSA-N
SMILES: Cc1ccc(cc1)N1[C@@H](OO)C2=C(CCCC2)[S+]1[O-]
Systematic name  (3):
  • 2-(4-メチルフェニル)-3β-ヒドロペルオキシ-2,3,4,5,6,7-ヘキサヒドロ-1,2-ベンゾイソチアゾール1-オキシド
  • (3S)-3-ヒドロペルオキシ-2-(4-メチルフェニル)-2,3,4,5,6,7-ヘキサヒドロ-1H-1,2-ベンゾチアゾール-1-イウム-1-オラート
  • (3S)-3-hydroperoxy-2-(4-methylphenyl)-2,3,4,5,6,7-hexahydro-1H-1,2-benzothiazol-1-ium-1-olate
Other name (1):
  • 2-(4-Methylphenyl)-3β-hydroperoxy-2,3,4,5,6,7-hexahydro-1,2-benzisothiazole 1-oxide
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