Benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt

CAS Registry Number®

53061-07-7
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CAS Name

Benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt

Molecular Formula

C12H14ClNO3S2

Cite this Page

Benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=53061-07-7 (retrieved 2024-09-20) (CAS RN: 53061-07-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C12H14ClNO3S2/c1-9-14(6-2-3-7-19(15,16)17)11-8-10(13)4-5-12(11)18-9/h4-5,8H,2-3,6-7H2,1H3

InChIKey

InChIKey=PMWSHQYEXQSZEJ-UHFFFAOYSA-N

SMILES

C(CCCS(=O)(=O)[O-])[N+]=1C=2C(SC1C)=CC=C(Cl)C2

Canonical SMILES

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

Other Names for this Substance

  • Benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt
  • Benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, hydroxide, inner salt
  • 5-Chloro-2-methyl-3-(4-sulfobutyl)benzothiazolium betaine

Deleted or Replaced CAS Registry Numbers

177969-28-7