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Home > Nitro Compounds > 84583-93-7
84583-93-7 | SODIUM 3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXY-5-NITROBENZENESULFONATE
CAS No: 84583-93-7 Catalog No: AG004QZX MDL No:
Product Description
Catalog Number:
AG004QZX
Chemical Name:
SODIUM 3-[(4,5-DIHYDRO-3-METHYL-5-OXO-1-PHENYL-1H-PYRAZOL-4-YL)AZO]-4-HYDROXY-5-NITROBENZENESULFONATE
CAS Number:
84583-93-7
Molecular Formula:
C16H12N5NaO7S
Molecular Weight:
441.3505
IUPAC Name:
sodium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-5-nitrobenzenesulfonate
InChI:
InChI=1S/C16H13N5O7S.Na/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(29(26,27)28)8-13(15(12)22)21(24)25;/h2-8,14,22H,1H3,(H,26,27,28);/q;+1/p-1
InChI Key:
YCVTXQPYXXTSCX-UHFFFAOYSA-M
SMILES:
CC1=NN(C(=O)C1N=Nc1cc(cc(c1O)[N+](=O)[O-])S(=O)(=O)[O-])c1ccccc1.[Na+]
EC Number:
283-246-3
Properties
Complexity:
799
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
441.036g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
441.35g/mol
Monoisotopic Mass:
441.036g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
189A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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