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89806-14-4 | Quinoline, 4-[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]-, 1-oxide
CAS No: 89806-14-4 Catalog No: AG003YA8 MDL No:
Product Description
Catalog Number:
AG003YA8
Chemical Name:
Quinoline, 4-[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]-, 1-oxide
CAS Number:
89806-14-4
Molecular Formula:
C12H9N3O3S2
Molecular Weight:
307.3482
IUPAC Name:
2-methylsulfonyl-5-(1-oxidoquinolin-1-ium-4-yl)-1,3,4-thiadiazole
InChI:
InChI=1S/C12H9N3O3S2/c1-20(17,18)12-14-13-11(19-12)9-6-7-15(16)10-5-3-2-4-8(9)10/h2-7H,1H3
InChI Key:
HZGFQJOZAOSSML-UHFFFAOYSA-N
SMILES:
[O-][n+]1ccc(c2c1cccc2)c1nnc(s1)S(=O)(=O)C
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.009g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
307.342g/mol
Monoisotopic Mass:
307.009g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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