1H-Indole-2-carboxylic acid, octahydro-, phenylmethyl ester, (2S,3aS,7aS)-, 4-methylbenzenesulfonate (1:1)

CAS Registry Number®

94062-52-9
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CAS Name

1H-Indole-2-carboxylic acid, octahydro-, phenylmethyl ester, (2S,3aS,7aS)-, 4-methylbenzenesulfonate (1:1)

Molecular Formula

C16H21NO2.C7H8O3S

Cite this Page

1H-Indole-2-carboxylic acid, octahydro-, phenylmethyl ester, (2S,3aS,7aS)-, 4-methylbenzenesulfonate (1:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=94062-52-9 (retrieved 2024-07-05) (CAS RN: 94062-52-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

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)/t13-,14-,15-;/m0./s1

InChIKey

InChIKey=PTLASYHTXGUCJU-WDTSGDEMSA-N

SMILES

C(OCC1=CC=CC=C1)(=O)[C@@H]2C[C@]3([C@@](N2)(CCCC3)[H])[H].S(=O)(=O)(O)C1=CC=C(C)C=C1

Canonical SMILES

O=C(OCC=1C=CC=CC1)C2NC3CCCCC3C2.O=S(=O)(O)C1=CC=C(C=C1)C

Other Names for this Substance

  • 1H-Indole-2-carboxylic acid, octahydro-, phenylmethyl ester, (2S,3aS,7aS)-, 4-methylbenzenesulfonate (1:1)
  • 1H-Indole-2-carboxylic acid, octahydro-, phenylmethyl ester, [2S-(2α,3aβ,7aβ)]-, 4-methylbenzenesulfonate

Deleted or Replaced CAS Registry Numbers

1021942-46-0