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27583-41-1 | p-[4-[(3-ethyl-3H-benzoxazol-2-ylidene)ethylidene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
CAS No: 27583-41-1 Catalog No: AG00CEF9 MDL No:
Product Description
Catalog Number:
AG00CEF9
Chemical Name:
p-[4-[(3-ethyl-3H-benzoxazol-2-ylidene)ethylidene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
CAS Number:
27583-41-1
IUPAC Name:
4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
InChI:
InChI=1S/C21H19N3O5S/c1-3-23-18-6-4-5-7-19(18)29-20(23)13-12-17-14(2)22-24(21(17)25)15-8-10-16(11-9-15)30(26,27)28/h4-13H,3H2,1-2H3,(H,26,27,28)/b17-12+,20-13-
InChI Key:
ZHDYUNFDUDYQNL-CKDUKDRZSA-N
EC Number:
248-547-6
Properties
Complexity:
881
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
425.105g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
425.459g/mol
Monoisotopic Mass:
425.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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