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84100-35-6 | Benzenesulfonic acid,3-[4,5-dihydro-4-[[5-hydroxy-3-methyl-1-(3-sulfophenyl)-1H-pyrazol-4-yl]methylene]-3-methyl-5-oxo-1H-pyrazol-1-yl]-,disodium salt (9CI)
CAS No: 84100-35-6 Catalog No: AG004ST5 MDL No:
Product Description
Catalog Number:
AG004ST5
Chemical Name:
Benzenesulfonic acid,3-[4,5-dihydro-4-[[5-hydroxy-3-methyl-1-(3-sulfophenyl)-1H-pyrazol-4-yl]methylene]-3-methyl-5-oxo-1H-pyrazol-1-yl]-,disodium salt (9CI)
CAS Number:
84100-35-6
Molecular Formula:
C36H28N8Na2O13S3
Molecular Weight:
922.8279
IUPAC Name:
disodium;3-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
InChI:
InChI=1S/C21H18N4O8S2.2Na/c1-12-18(20(26)24(22-12)14-5-3-7-16(9-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-6-4-8-17(10-15)35(31,32)33;;/h3-11,22H,1-2H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b19-11-;;
InChI Key:
KXXZOFHMIYPKDZ-QXKJJGPWSA-L
SMILES:
CC1=NN(C(=O)/C/1=C\c1c(C)[nH]n(c1=O)c1cccc(c1n1[nH]c(c(c1=O)/C=C\1/C(=NN(C1=O)c1cccc(c1)S(=O)(=O)[O-])C)C)S(=O)(=O)O)c1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+]
EC Number:
282-116-3
Properties
Complexity:
1200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
562.02g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
562.479g/mol
Monoisotopic Mass:
562.02g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
196A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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