3-Methylsulfonylpropylglucosinolate

CAS Registry Number®

554-86-9

CAS Name

3-Methylsulfonylpropylglucosinolate

Molecular Formula

C11H21NO11S3

Molecular Mass

439.48

Cite this Page

3-Methylsulfonylpropylglucosinolate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=554-86-9 (retrieved 2024-11-24) (CAS RN: 554-86-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/t6-,8-,9+,10-,11+/m1/s1

InChIKey

InChIKey=OFKKQTQFWWIRBD-ZHVGPZTNSA-N

SMILES

S(C(CCCS(C)(=O)=O)=NOS(=O)(=O)O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Canonical SMILES

O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCCS(=O)(=O)C

Other Names for this Substance

  • β-D-Glucopyranose, 1-thio-, 1-[4-(methylsulfonyl)-N-(sulfooxy)butanimidate]
  • Glucopyranose, 1-thio-, 1-[4-(methylsulfonyl)butyrohydroximate] NO-(hydrogen sulfate), β-D-
  • 3-Methylsulfonylpropylglucosinolate