2-Methyl-3-(4-sulfobutyl)benzothiazolium betaine

CAS Registry Number®

55526-95-9
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CAS Name

2-Methyl-3-(4-sulfobutyl)benzothiazolium betaine

Molecular Formula

C12H15NO3S2

Cite this Page

2-Methyl-3-(4-sulfobutyl)benzothiazolium betaine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=55526-95-9 (retrieved 2024-09-09) (CAS RN: 55526-95-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    286-289 °C

Source(s)

  • (1) Denotes property values from the ZIC/VINITI data file provided by InfoChem.

Other Names and Identifiers

InChI

InChI=1S/C12H15NO3S2/c1-10-13(8-4-5-9-18(14,15)16)11-6-2-3-7-12(11)17-10/h2-3,6-7H,4-5,8-9H2,1H3

InChIKey

InChIKey=XPDBNOKCSYBVMY-UHFFFAOYSA-N

SMILES

C(CCCS(=O)(=O)[O-])[N+]=1C=2C(SC1C)=CC=CC2

Canonical SMILES

O=S(=O)([O-])CCCC[N+]=1C=2C=CC=CC2SC1C

Other Names for this Substance

  • Benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt
  • Benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, hydroxide, inner salt
  • 2-Methyl-3-(4-sulfobutyl)benzothiazolium hydroxide, inner salt
  • Anhydro-2-methyl-3-(4-sulfobutyl)benzothiazolium hydroxide
  • 2-Methyl-3-(4-sulfobutyl)benzothiazolium betaine

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Deleted or Replaced CAS Registry Numbers

1425113-52-5