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654069-96-2 | Benzothiazolium, 2,3-dimethyl-6-phenyl-, methanesulfonate
CAS No: 654069-96-2 Catalog No: AG006R7J MDL No:
Product Description
Catalog Number:
AG006R7J
Chemical Name:
Benzothiazolium, 2,3-dimethyl-6-phenyl-, methanesulfonate
CAS Number:
654069-96-2
Molecular Formula:
C16H17NO3S2
Molecular Weight:
335.4411
IUPAC Name:
2,3-dimethyl-6-phenyl-1,3-benzothiazol-3-ium;methanesulfonate
InChI:
InChI=1S/C15H14NS.CH4O3S/c1-11-16(2)14-9-8-13(10-15(14)17-11)12-6-4-3-5-7-12;1-5(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChI Key:
CHKRKGUKVPVGEZ-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)C.C[n+]1c(C)sc2c1ccc(c2)c1ccccc1
Properties
Complexity:
341
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:
1
Topological Polar Surface Area:
97.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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