benzothiazolium, 6-methoxy-2,5-dimethyl-3-(4-sulfobutyl)-, inner salt
Basic information
- CAS
63815-65-6- Standard SMILES
COc1cc2sc(C)[n+](CCCCS(=O)(=O)[O-])c2cc1C- InChIKey
UMDWGPTXURTFPZ-UHFFFAOYSA-N- Molecular formula
- C14H19NO4S2
- Average molar mass
- 329.4 g/mol
- Monoisotopic mass
- 329.07555043
Names & identifiers
- Preferred name
- benzothiazolium, 6-methoxy-2,5-dimethyl-3-(4-sulfobutyl)-, inner salt
- IUPAC
- 4-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate
Names & synonyms
Benzothiazolium, 6-methoxy-2,5-dimethyl-3-(4-sulfobutyl)-, inner salt63815-65-6DTXSID8069989Benzothiazolium, 6-methoxy-2,5-dimethyl-3-(4-sulfobutyl)-, hydroxide, inner saltRefChem:118681DTXCID40441174-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonateUMDWGPTXURTFPZ-UHFFFAOYSA-N
Database identifiers
- CAS
63815-65-6- PubChem CID
- 114262
- DTXSID
DTXSID8069989- Nikkaji
- J453.213I
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 423
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazolium, 6-methoxy-2,5-dimethyl-3-(4-sulfobutyl)-, inner salt: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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