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75896-38-7 | 3-Methylbenzothiazolium hydrogen sulfate
CAS No: 75896-38-7 Catalog No: AG008P1J MDL No:
Product Description
Catalog Number:
AG008P1J
Chemical Name:
3-Methylbenzothiazolium hydrogen sulfate
CAS Number:
75896-38-7
Molecular Formula:
C8H9NO4S2
Molecular Weight:
247.2914
IUPAC Name:
hydrogen sulfate;3-methyl-1,3-benzothiazol-3-ium
InChI:
InChI=1S/C8H8NS.H2O4S/c1-9-6-10-8-5-3-2-4-7(8)9;1-5(2,3)4/h2-6H,1H3;(H2,1,2,3,4)/q+1;/p-1
InChI Key:
LZFDWBNAQQMKQN-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)O.C[n+]1csc2c1cccc2
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.997g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
247.283g/mol
Monoisotopic Mass:
246.997g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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