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12769-09-4 | Benzoic acid, 2-chloro-5-[2-[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]diazenyl]-4-sulfo-, sodium salt (1:3)
CAS No: 12769-09-4 Catalog No: AG000XB9 MDL No:
Product Description
Catalog Number:
AG000XB9
Chemical Name:
Benzoic acid, 2-chloro-5-[2-[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]diazenyl]-4-sulfo-, sodium salt (1:3)
CAS Number:
12769-09-4
Molecular Formula:
C19H16ClN4Na3O12S3++
Molecular Weight:
692.9673
IUPAC Name:
trisodium;2-chloro-5-[[3-methyl-5-oxo-1-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-4-sulfonatobenzoate
InChI:
InChI=1S/C19H17ClN4O12S3.3Na/c1-10-17(22-21-15-8-13(19(26)27)14(20)9-16(15)38(30,31)32)18(25)24(23-10)11-2-4-12(5-3-11)37(28,29)7-6-36-39(33,34)35;;;/h2-5,8-9,17H,6-7H2,1H3,(H,26,27)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3
InChI Key:
JVWFJQBGRJXMOM-UHFFFAOYSA-K
SMILES:
CC1=NN(C(=O)C1N=Nc1cc(C(=O)[O-])c(cc1S(=O)(=O)O)Cl)c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O.[Na+].[Na+].[Na+]
EC Number:
235-808-4
Properties
Complexity:
1290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
689.915g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
690.936g/mol
Monoisotopic Mass:
689.915g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
280A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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