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28020-71-5 | 1H-Benzimidazole-6-sulfonicacid, 2-[(2-pyridinylmethyl)thio]-
CAS No: 28020-71-5 Catalog No: AG007LU4 MDL No:
Product Description
Catalog Number:
AG007LU4
Chemical Name:
1H-Benzimidazole-6-sulfonicacid, 2-[(2-pyridinylmethyl)thio]-
CAS Number:
28020-71-5
Molecular Formula:
C13H11N3O3S2
Molecular Weight:
321.3747
IUPAC Name:
2-(pyridin-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonic acid
InChI:
InChI=1S/C13H11N3O3S2/c17-21(18,19)10-4-5-11-12(7-10)16-13(15-11)20-8-9-3-1-2-6-14-9/h1-7H,8H2,(H,15,16)(H,17,18,19)
InChI Key:
WMVRGOPCKSLXKV-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1ccc2c(c1)[nH]c(n2)SCc1ccccn1
EC Number:
248-782-4
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.024g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
321.369g/mol
Monoisotopic Mass:
321.024g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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