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125577-68-6 | Benzenesulfonic acid, 4-(3-acetyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-
CAS No: 125577-68-6 Catalog No: AG000NWN MDL No:
Product Description
Catalog Number:
AG000NWN
Chemical Name:
Benzenesulfonic acid, 4-(3-acetyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-
CAS Number:
125577-68-6
Molecular Formula:
C11H10N2O5S
Molecular Weight:
282.2725
IUPAC Name:
4-(3-acetyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
InChI:
InChI=1S/C11H10N2O5S/c1-7(14)10-6-11(15)13(12-10)8-2-4-9(5-3-8)19(16,17)18/h2-5H,6H2,1H3,(H,16,17,18)
InChI Key:
SWQGALFOWZEMQA-UHFFFAOYSA-N
SMILES:
O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)C(=O)C
Properties
Complexity:
526
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.031g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
282.27g/mol
Monoisotopic Mass:
282.031g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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