2,3-Dimethyl-benzothiazolium p-toluenesulfonate
Basic information
- Standard SMILES
Cc1ccc(S(=O)(=O)O)cc1.Cc1sc2ccccc2[n+]1C- InChIKey
GYHJFWZSCIYJKD-UHFFFAOYSA-N- Molecular formula
- C16H18NO3S2+
- Average molar mass
- 336.5 g/mol
- Monoisotopic mass
- 336.07281078
Names & identifiers
- Preferred name
- 2,3-Dimethyl-benzothiazolium p-toluenesulfonate
- IUPAC
- 2,3-dimethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonic acid
Names & synonyms
GYHJFWZSCIYJKD-UHFFFAOYSA-N2,3-dimethylbenzothiazolium p-toluenesulfonateVU0549303-12,3-dimethyl-benzothiazolium p-toluenesulfonate
Database identifiers
- PubChem CID
- 86745136
Properties
Computed structural properties
- Topological polar surface area
- 94.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 1
- Complexity
- 355
Related reactions
2 records
Compound notes
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