Basic information
- CAS
4329-95-7- Standard SMILES
C[n+]1c(S(=O)(=O)[O-])sc2ccccc21- InChIKey
FIJVCJCTVIZODF-UHFFFAOYSA-N- Molecular formula
- C8H7NO3S2
- Average molar mass
- 229.3 g/mol
- Monoisotopic mass
- 228.98673543
Names & identifiers
- Preferred name
- benzothiazolium, 3-methyl-2-sulfo-, inner salt
- IUPAC
- 3-methyl-1,3-benzothiazol-3-ium-2-sulfonate
- English name
- 3-methyl-2-sulphonatobenzothiazolium
- Molecular formula
- C8H7NO3S2
- Molecular weight
- 229.27
Names & synonyms
4329-95-7EINECS 224-366-8Benzothiazolium, 3-methyl-2-sulfo-, inner saltDTXSID3063417RefChem:118663DTXCID00402563-Methyl-2-sulphonatobenzothiazolium3-methyl-1,3-benzothiazol-3-ium-2-sulfonate3-methylbenzothiazolium 2-sulfonateFIJVCJCTVIZODF-UHFFFAOYSA-NNS000451323-Methyl-2-sulfonatobenzothiazolium
Show more names
3-Methyl-2-sulfonatobenzothiazol-3-ium
Database identifiers
- CAS
4329-95-7- PubChem CID
- 78030
- DTXSID
DTXSID3063417- EC Number
- 224-366-8
- Nikkaji
- J205.711E
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 97.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- EPA Substance Registry System
- 3 · Benzothiazolium, 3-methyl-2-sulfo-, inner salt (4329-95-7)
- 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
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazolium, 3-methyl-2-sulfo-, inner salt: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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