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82294-71-1 | SODIUM 5-CHLORO-2-[[1-(2-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULFONATE
CAS No: 82294-71-1 Catalog No: AG004ZYC MDL No:
Product Description
Catalog Number:
AG004ZYC
Chemical Name:
SODIUM 5-CHLORO-2-[[1-(2-CHLOROPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULFONATE
CAS Number:
82294-71-1
Molecular Formula:
C16H11Cl2N4NaO4S
Molecular Weight:
449.2437
IUPAC Name:
sodium;5-chloro-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
InChI:
InChI=1S/C16H12Cl2N4O4S.Na/c1-9-15(16(23)22(21-9)13-5-3-2-4-11(13)18)20-19-12-7-6-10(17)8-14(12)27(24,25)26;/h2-8,15H,1H3,(H,24,25,26);/q;+1/p-1
InChI Key:
KKCDSUQIPNPHTN-UHFFFAOYSA-M
SMILES:
Clc1ccc(c(c1)S(=O)(=O)[O-])N=NC1C(=NN(C1=O)c1ccccc1Cl)C.[Na+]
EC Number:
279-928-5
Properties
Complexity:
745
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
447.978g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
449.238g/mol
Monoisotopic Mass:
447.978g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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