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7336-98-3 | Benzenesulfonic acid, 4-(3-amino-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-
CAS No: 7336-98-3 Catalog No: AG005EMJ MDL No:
Product Description
Catalog Number:
AG005EMJ
Chemical Name:
Benzenesulfonic acid, 4-(3-amino-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-
CAS Number:
7336-98-3
Molecular Formula:
C9H9N3O4S
Molecular Weight:
255.2505
IUPAC Name:
4-(3-amino-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
InChI:
InChI=1S/C9H9N3O4S/c10-8-5-9(13)12(11-8)6-1-3-7(4-2-6)17(14,15)16/h1-4H,5H2,(H2,10,11)(H,14,15,16)
InChI Key:
LYLPTGBYMDITGN-UHFFFAOYSA-N
SMILES:
O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)N
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.031g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
255.248g/mol
Monoisotopic Mass:
255.031g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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