benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt
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Basic information
- CAS
53061-07-7- Standard SMILES
Cc1sc2ccc(Cl)cc2[n+]1CCCCS(=O)(=O)[O-]- InChIKey
PMWSHQYEXQSZEJ-UHFFFAOYSA-N- Molecular formula
- C12H14ClNO3S2
- Average molar mass
- 319.8 g/mol
- Monoisotopic mass
- 319.0103633
Names & identifiers
- Preferred name
- benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt
- IUPAC
- 4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate
- English name
- 2-METHYL-3-SULFOBUTYL-5-CHLOROBENZOTHIAZOLIUM, INNER SALT
- Molecular formula
- C12H14ClNO3S2
- Molecular weight
- 319.83
Names & synonyms
53061-07-7Benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner saltEINECS 258-335-5DTXSID4068824Anhydro-5-chloro-2-methyl-3-(4-sulfobutyl)benzothiazolium hydroxideBenzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, hydroxide, inner saltRefChem:118673DTXCID60413475-Chloro-2-methyl-3-(4-sulphonatobutyl)benzothiazolium4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonatePMWSHQYEXQSZEJ-UHFFFAOYSA-NNS00058215
Show more names
5-Chloro-2-methyl-3-(4-sulfonatobutyl)benzothiazol-3-ium2-METHYL-3-SULFOBUTYL-5-CHLOROBENZOTHIAZOLIUM, INNER SALT5-Chloro-2-methyl-3-(4-sulfobutyl)-benzothiazolium inner saltbenzothiazolium,5-chloro-2-methyl-3-(4-sulfobutyl)-,hydroxide,innersalt
Database identifiers
- CAS
53061-07-7- PubChem CID
- 104397
- DTXSID
DTXSID4068824- EC Number
- 258-335-5
- Nikkaji
- J295.872D
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 97.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 385
Physicochemical properties
- EPA Substance Registry System
- 5 · Benzothiazolium, 5-chloro-2-methyl-3-(4-sulfobutyl)-, inner salt (53061-07-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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