4-(5-Chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
Basic information
- Standard SMILES
Cc1sc2ccc(Cl)cc2[n+]1CCCCS(=O)(=O)O- InChIKey
PMWSHQYEXQSZEJ-UHFFFAOYSA-O- Molecular formula
- C12H15ClNO3S2+
- Average molar mass
- 320.8 g/mol
- Monoisotopic mass
- 320.0181884
Names & identifiers
- Preferred name
- 4-(5-Chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
- IUPAC
- 4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
Database identifiers
- PubChem CID
- 104398
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 94.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 1
- Complexity
- 398
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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