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89-36-1 | 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
CAS No: 89-36-1 Catalog No: AG003D13 MDL No:MFCD00020756
Product Description
Catalog Number:
AG003D13
Chemical Name:
4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
CAS Number:
89-36-1
Molecular Formula:
C10H10N2O4S
Molecular Weight:
254.2624
MDL Number:
MFCD00020756
IUPAC Name:
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
InChI:
InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)
InChI Key:
CWJQQASJVVAXKL-UHFFFAOYSA-N
SMILES:
O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)C
EC Number:
201-901-3
Properties
Complexity:
443
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.036g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.26g/mol
Monoisotopic Mass:
254.036g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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