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94062-52-9

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Basic Information
CAS No.: 94062-52-9
Name: 2S-(2ALPHA,3ALPHA,BETA,7ALPHA,BETA-OCTAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID PHENYL METHYL ESTER
Article Data: 2
Molecular Structure:
Molecular Structure of 94062-52-9 (2S-(2ALPHA,3ALPHA,BETA,7ALPHA,BETA-OCTAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID PHENYL METHYL ESTER)
Formula: C16H21NO2.C7H8O3S
Molecular Weight: 431.553
Synonyms: [2S-(2alpha, 3alpha beta, 7 alpha beta]-Octahydro-1H-Indole-2-Carboxylic acid-phenylmethyl ester;Benzyl(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylate 4-methylbenezenesulfonate;2S-(2ALPHA,3ALPHA,BETA,7ALPHA,BETA-OCTAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID PHENYL METHYL ESTER;
EINECS: 618-998-7
PSA: 101.08000
LogP: 5.30180
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Specification

The L-Octahydroindole-2-carboxylic acid benzyl ester 4-methylbenzenesulfonate, with CAS registry number 94062-52-9, has the systematic name of benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate; 4-methylbenzenesulfonic acid. And the chemical formula of this chemical is C16H21NO2.C7H8O3S.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1)S(=O)(=O)O.c1ccc(cc1)COC(=O)C2CC3CCCCC3N2
(2)InChI: InChI=1/C16H21NO2.C7H8O3S/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-15,17H,4-5,8-11H2;2-5H,1H3,(H,8,9,10)
(3)InChIKey: PTLASYHTXGUCJU-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C16H21NO2.C7H8O3S/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-15,17H,4-5,8-11H2;2-5H,1H3,(H,8,9,10)
(5)Std. InChIKey: PTLASYHTXGUCJU-UHFFFAOYSA-N