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84681-81-2 | Benzenesulfonic acid,2,5-dichloro-4-[4,5-dihydro-3-methyl-5-oxo-4-[2-(4-sulfophenyl)diazenyl]-1H-pyrazol-1-yl]-,barium salt (1:1)
CAS No: 84681-81-2 Catalog No: AG004ZSR MDL No:
Product Description
Catalog Number:
AG004ZSR
Chemical Name:
Benzenesulfonic acid,2,5-dichloro-4-[4,5-dihydro-3-methyl-5-oxo-4-[2-(4-sulfophenyl)diazenyl]-1H-pyrazol-1-yl]-,barium salt (1:1)
CAS Number:
84681-81-2
Molecular Formula:
C16H10BaCl2N4O7S2
Molecular Weight:
642.6362
IUPAC Name:
barium(2+);2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate
InChI:
InChI=1S/C16H12Cl2N4O7S2.Ba/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29);/q;+2/p-2
InChI Key:
DAXHSWBKGACBIT-UHFFFAOYSA-L
SMILES:
CC1=NN(C(=O)C1N=Nc1ccc(cc1)S(=O)(=O)[O-])c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-].[Ba+2]
EC Number:
283-541-7
Properties
Complexity:
942
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
641.842g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
642.624g/mol
Monoisotopic Mass:
641.842g/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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