benzothiazolium, 2-methyl-3-(3-sulfobutyl)-, inner salt
Basic information
- CAS
63149-03-1- Standard SMILES
Cc1sc2ccccc2[n+]1CCC(C)S(=O)(=O)[O-]- InChIKey
IMJOWVNDQJOJND-UHFFFAOYSA-N- Molecular formula
- C12H15NO3S2
- Average molar mass
- 285.4 g/mol
- Monoisotopic mass
- 285.04933569
Names & identifiers
- Preferred name
- benzothiazolium, 2-methyl-3-(3-sulfobutyl)-, inner salt
- IUPAC
- 4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate
- English name
- 2-methyl-3-(3-sulphonatobutyl)benzothiazolium
- Molecular formula
- C12H15NO3S2
- Molecular weight
- 285.3824
Names & synonyms
63149-03-1Benzothiazolium, 2-methyl-3-(3-sulfobutyl)-, inner saltEINECS 263-951-2Benzothiazolium, 2-methyl-3-(3-sulfobutyl)-, hydroxide, inner saltRefChem:1186072-Methyl-3-(3-sulphonatobutyl)benzothiazolium4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonateSMR000174192MLS000552346CHEMBL1429904IMJOWVNDQJOJND-UHFFFAOYSA-NDTXSID801014997
Show more names
4-[(2-Methylbenzothiazol-3-ium)-3-yl]-2-butanesulfonate
HMS2170G24HMS3309J022-METHYL-3-(3-SULFONATOBUTYL)-1,3-BENZOTHIAZOL-3-IUMSTK874227AKOS000547108AKOS022092400DB-217463NS00055304
Database identifiers
- CAS
63149-03-1- PubChem CID
- 112609
- DTXSID
DTXSID801014997- ChEMBL
CHEMBL1429904- EC Number
- 263-951-2
- Nikkaji
- J326.997C
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 97.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 366
Physicochemical properties
- EPA Substance Registry System
- 2 · Benzothiazolium, 2-methyl-3-(3-sulfobutyl)-, inner salt (63149-03-1)
- 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, 2-methyl-3-(3-sulfobutyl)-, inner salt: ACTIVE
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…