Benzothiazolium, 2,3-dimethyl-, 4-methylbenzenesulfonate (1:1)

HCID 102307

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Basic information

CAS: 2654-52-6
Standard SMILES: Cc1ccc(S(=O)(=O)[O-])cc1.Cc1sc2ccccc2[n+]1C
InChIKey: GYHJFWZSCIYJKD-UHFFFAOYSA-M
Molecular formula: C16H17NO3S2
Average molar mass: 335.4 g/mol
Monoisotopic mass: 335.06498575

Names & identifiers

Preferred name: Benzothiazolium, 2,3-dimethyl-, 4-methylbenzenesulfonate (1:1)
IUPAC: 2,3-dimethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
English name: 2,3-dimethylbenzothiazolium p-toluenesulphonate
Molecular formula: C16H17NO3S2
Molecular weight: 335.44108

Names & synonyms

2,3-Dimethylbenzothiazolium p-toluenesulphonateEINECS 220-179-0DTXSID8062577Benzothiazolium, 2,3-dimethyl-, 4-methylbenzenesulfonate (1:1)Benzothiazolium, 2,3-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)RefChem:118568DTXCID5037523220-179-02654-52-62,3-dimethylbenzo[d]thiazol-3-ium 4-methylbenzenesulfonate2,3-dimethylbenzothiazolium tosylate2,3-dimethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate

Show more names

2,3-Dimethyl-3-azoniabenzothiazole·tosylate2,3-Dimethylbenzothiazolium toluenesulfonate3-dimethylbenzothiazolium p-toluenesulphonate2,3-diMethylbenzothiazoliuM p-tolylsulphonate2,3-DIMETHYLBENZOTHIAZOLIUM P-TOLUENESULFONATE

2,3-Dimethyl-1,3-benzothiazol-3-ium,4-methylbenzene-1-sulfonate2,3-dimethyl-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonateSCHEMBL316151N,2-dimethylbenzothiazolium tosylateSTK874213AKOS005611210FD151807NS00049490

Database identifiers

CAS: 2654-52-6
PubChem CID: 102307
DTXSID: DTXSID8062577
EC Number: 220-179-0

Properties

Computed structural properties

Topological polar surface area: 97.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 22
Formal charge: 0
Complexity: 342

Physicochemical properties

Melting point: 182 °C · 182 °C - 185 °C
Appearance: Solid Powder
EPA Substance Registry System: 2 · Benzothiazolium, 2,3-dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1) (2654-52-6)
TSCA: TSCA listed