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20872-58-6 | Quinoline, 4-(phenylsulfonyl)-, 1-oxide
CAS No: 20872-58-6 Catalog No: AG002JVL MDL No:
Product Description
Catalog Number:
AG002JVL
Chemical Name:
Quinoline, 4-(phenylsulfonyl)-, 1-oxide
CAS Number:
20872-58-6
Molecular Formula:
C15H11NO3S
Molecular Weight:
285.3177
IUPAC Name:
4-(benzenesulfonyl)-1-oxidoquinolin-1-ium
InChI:
InChI=1S/C15H11NO3S/c17-16-11-10-15(13-8-4-5-9-14(13)16)20(18,19)12-6-2-1-3-7-12/h1-11H
InChI Key:
KKZWHOCFIVZRBV-UHFFFAOYSA-N
SMILES:
[O-][n+]1ccc(c2c1cccc2)S(=O)(=O)c1ccccc1
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.046g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
285.317g/mol
Monoisotopic Mass:
285.046g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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