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88599-06-8 | 1H-Pyrazole-4-sulfonic acid, 4,5-dihydro-3-methyl-5-oxo-
CAS No: 88599-06-8 Catalog No: AG004AZC MDL No:
Product Description
Catalog Number:
AG004AZC
Chemical Name:
1H-Pyrazole-4-sulfonic acid, 4,5-dihydro-3-methyl-5-oxo-
CAS Number:
88599-06-8
Molecular Formula:
C4H6N2O4S
Molecular Weight:
178.1664
IUPAC Name:
3-methyl-5-oxo-1,4-dihydropyrazole-4-sulfonic acid
InChI:
InChI=1S/C4H6N2O4S/c1-2-3(11(8,9)10)4(7)6-5-2/h3H,1H3,(H,6,7)(H,8,9,10)
InChI Key:
QSZXTTMUIWBYJO-UHFFFAOYSA-N
SMILES:
O=C1NN=C(C1S(=O)(=O)O)C
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.005g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
178.162g/mol
Monoisotopic Mass:
178.005g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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