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52126-51-9 | Sodium 5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CAS No: 52126-51-9 Catalog No: AG003UBJ MDL No:MFCD00059720
Product Description
Catalog Number:
AG003UBJ
Chemical Name:
Sodium 5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CAS Number:
52126-51-9
Molecular Formula:
C10H7N2NaO6S
Molecular Weight:
306.2271
MDL Number:
MFCD00059720
IUPAC Name:
sodium;5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylate
InChI:
InChI=1S/C10H8N2O6S.Na/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18;/h1-4H,5H2,(H,14,15)(H,16,17,18);/q;+1/p-1
InChI Key:
KFVXGVBBXSOYNO-UHFFFAOYSA-M
SMILES:
O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)C(=O)[O-].[Na+]
EC Number:
257-677-2
Properties
Complexity:
532
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.992g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
306.224g/mol
Monoisotopic Mass:
305.992g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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