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85750-14-7 | Benzoic acid,2-[[[2-chloro-4-[2-[1-(3-chlorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonyl]amino]-,sodium salt (1:1)
CAS No: 85750-14-7 Catalog No: AG004OW3 MDL No:
Product Description
Catalog Number:
AG004OW3
Chemical Name:
Benzoic acid,2-[[[2-chloro-4-[2-[1-(3-chlorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonyl]amino]-,sodium salt (1:1)
CAS Number:
85750-14-7
Molecular Formula:
C23H16Cl2N5NaO6S
Molecular Weight:
584.3638
IUPAC Name:
sodium;2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate
InChI:
InChI=1S/C23H17Cl2N5O6S.Na/c1-12-21(22(32)30(28-12)14-6-4-5-13(24)9-14)27-26-18-10-16(25)20(11-19(18)31)37(35,36)29-17-8-3-2-7-15(17)23(33)34;/h2-11,21,29,31H,1H3,(H,33,34);/q;+1/p-1
InChI Key:
ZSNAWJQXWUXEBG-UHFFFAOYSA-M
SMILES:
Clc1cccc(c1)N1N=C(C(C1=O)N=Nc1cc(Cl)c(cc1O)S(=O)(=O)Nc1ccccc1C(=O)[O-])C.[Na+]
EC Number:
288-540-5
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
583.01g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
584.36g/mol
Monoisotopic Mass:
583.01g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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