Sinigrin

CAS Registry Number®

3952-98-5

CAS Name

Sinigrin

Molecular Formula

C10H17NO9S2.K

Cite this Page

Sinigrin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=3952-98-5 (retrieved 2024-11-22) (CAS RN: 3952-98-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    127 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/t5-,7-,8+,9-,10+;/m1./s1

InChIKey

InChIKey=CRISREJYBIDTLU-XNTWFIRCSA-N

SMILES

S(C(=NOS(=O)(=O)O)CC=C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K]

Canonical SMILES

[K].O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC=C

Other Names for this Substance

  • β-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-3-butenimidate], potassium salt (1:1)
  • Sinigrin
  • Glucopyranose, 1-thio-, 1-(3-butenohydroximate) NO-(hydrogen sulfate), monopotassium salt, β-D-
  • β-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)-3-butenimidate], monopotassium salt
  • Glucopyranose, 1-thio-, 1-(3-butenoate), oxime, O-sulfate, potassium salt, β-D-

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Deleted or Replaced CAS Registry Numbers

416-40-0, 1416-58-6, 31014-86-5, 31014-89-8

CAS INSIGHTSTM
Targeted protein degrader structure, illustration