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85136-00-1 | 2-Naphthalenesulfonicacid,7-[4,5-dihydro-4-[2-(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-4-hydroxy-
CAS No: 85136-00-1 Catalog No: AG004N7F MDL No:
Product Description
Catalog Number:
AG004N7F
Chemical Name:
2-Naphthalenesulfonicacid,7-[4,5-dihydro-4-[2-(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-4-hydroxy-
CAS Number:
85136-00-1
Molecular Formula:
C20H15N5O11S2
Molecular Weight:
565.4900
IUPAC Name:
4-hydroxy-7-[4-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]naphthalene-2-sulfonic acid
InChI:
InChI=1S/C20H15N5O11S2/c1-9-18(22-21-15-6-13(38(34,35)36)7-16(19(15)27)25(29)30)20(28)24(23-9)11-2-3-14-10(4-11)5-12(8-17(14)26)37(31,32)33/h2-8,18,26-27H,1H3,(H,31,32,33)(H,34,35,36)
InChI Key:
JIXGILGRJFRWNU-UHFFFAOYSA-N
SMILES:
CC1=NN(C(=O)C1N=Nc1cc(cc(c1O)[N+](=O)[O-])S(=O)(=O)O)c1ccc2c(c1)cc(cc2O)S(=O)(=O)O
EC Number:
285-722-6
Properties
Complexity:
1220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
565.021g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
565.484g/mol
Monoisotopic Mass:
565.021g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
269A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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