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100929-93-9 | Pyridine, 4-(5-phenyl-2-oxazolyl)-, 4-methylbenzenesulfonate (1:1)
CAS No: 100929-93-9 Catalog No: AG000388 MDL No:
Product Description
Catalog Number:
AG000388
Chemical Name:
Pyridine, 4-(5-phenyl-2-oxazolyl)-, 4-methylbenzenesulfonate (1:1)
CAS Number:
100929-93-9
Molecular Formula:
C21H18N2O4S
Molecular Weight:
394.4436
IUPAC Name:
4-methylbenzenesulfonic acid;5-phenyl-2-pyridin-4-yl-1,3-oxazole
InChI:
InChI=1S/C14H10N2O.C7H8O3S/c1-2-4-11(5-3-1)13-10-16-14(17-13)12-6-8-15-9-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H;2-5H,1H3,(H,8,9,10)
InChI Key:
PNIUSINMRMVPGA-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)c1cnc(o1)c1ccncc1.Cc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
441
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
394.099g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
394.445g/mol
Monoisotopic Mass:
394.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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