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2654-52-6 | Benzothiazolium, 2,3-dimethyl-, 4-methylbenzenesulfonate (1:1)
CAS No: 2654-52-6 Catalog No: AG002TMM MDL No:MFCD00227130
Product Description
Catalog Number:
AG002TMM
Chemical Name:
Benzothiazolium, 2,3-dimethyl-, 4-methylbenzenesulfonate (1:1)
CAS Number:
2654-52-6
Molecular Formula:
C16H17NO3S2
Molecular Weight:
335.4411
MDL Number:
MFCD00227130
IUPAC Name:
2,3-dimethyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
InChI:
InChI=1S/C9H10NS.C7H8O3S/c1-7-10(2)8-5-3-4-6-9(8)11-7;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
GYHJFWZSCIYJKD-UHFFFAOYSA-M
SMILES:
C[n+]1c(C)sc2c1cccc2.Cc1ccc(cc1)S(=O)(=O)[O-]
EC Number:
220-179-0
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.065g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
335.436g/mol
Monoisotopic Mass:
335.065g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
97.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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