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125437-42-5 | 1H-Pyrazole-3-carboxylic acid, 1-(2-chloro-6-methyl-4-sulfophenyl)-4,5-dihydro-5-oxo-, sodium salt (1:1)
CAS No: 125437-42-5 Catalog No: AG000NP9 MDL No:
Product Description
Catalog Number:
AG000NP9
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 1-(2-chloro-6-methyl-4-sulfophenyl)-4,5-dihydro-5-oxo-, sodium salt (1:1)
CAS Number:
125437-42-5
Molecular Formula:
C11H8ClN2NaO6S
Molecular Weight:
354.6988
IUPAC Name:
1-(2-chloro-6-methyl-4-sulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
InChI:
InChI=1S/C11H9ClN2O6S/c1-5-2-6(21(18,19)20)3-7(12)10(5)14-9(15)4-8(13-14)11(16)17/h2-3H,4H2,1H3,(H,16,17)(H,18,19,20)
InChI Key:
OOQBGVIKEOHHFG-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1=NN(C(=O)C1)c1c(C)cc(cc1Cl)S(=O)(=O)O.[Na+]
Properties
Complexity:
598
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.987g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
332.711g/mol
Monoisotopic Mass:
331.987g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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