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14933-76-7 | Benzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)
CAS No: 14933-76-7 Catalog No: AG001LKZ MDL No:MFCD00143140
Product Description
Catalog Number:
AG001LKZ
Chemical Name:
Benzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)
CAS Number:
14933-76-7
Molecular Formula:
C17H19NO3S2
Molecular Weight:
349.4677
MDL Number:
MFCD00143140
IUPAC Name:
3-ethyl-2-methyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
InChI:
InChI=1S/C10H12NS.C7H8O3S/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
NJSVJXQJFLLFCG-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1c(C)sc2c1cccc2
EC Number:
239-007-0
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.081g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
349.463g/mol
Monoisotopic Mass:
349.081g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
97.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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