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81167-85-3 | Benzonitrile, 3-[[(4-methyl-1-oxido-2-pyridinyl)sulfonyl]methyl]-
CAS No: 81167-85-3 Catalog No: AG0055BY MDL No:
Product Description
Catalog Number:
AG0055BY
Chemical Name:
Benzonitrile, 3-[[(4-methyl-1-oxido-2-pyridinyl)sulfonyl]methyl]-
CAS Number:
81167-85-3
Molecular Formula:
C14H12N2O3S
Molecular Weight:
288.3217
IUPAC Name:
3-[(4-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile
InChI:
InChI=1S/C14H12N2O3S/c1-11-5-6-16(17)14(7-11)20(18,19)10-13-4-2-3-12(8-13)9-15/h2-8H,10H2,1H3
InChI Key:
WRCTUMVZUDFSTL-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)CS(=O)(=O)c1cc(C)cc[n+]1[O-]
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.057g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.321g/mol
Monoisotopic Mass:
288.057g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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