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117-69-1 | 1-Naphthalenesulfonic acid, 4-[2-(6-amino-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl]-3-hydroxy-7-nitro-
CAS No: 117-69-1 Catalog No: AG000DIF MDL No:
Product Description
Catalog Number:
AG000DIF
Chemical Name:
1-Naphthalenesulfonic acid, 4-[2-(6-amino-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl]-3-hydroxy-7-nitro-
CAS Number:
117-69-1
Molecular Formula:
C20H14N4O10S2
Molecular Weight:
534.4760
IUPAC Name:
7-amino-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
InChI:
InChI=1S/C20H14N4O10S2/c21-10-1-3-12-9(5-10)6-17(36(32,33)34)19(20(12)26)23-22-18-13-4-2-11(24(27)28)7-14(13)16(8-15(18)25)35(29,30)31/h1-8,25-26H,21H2,(H,29,30,31)(H,32,33,34)
InChI Key:
SFBLUULLOPIYCB-UHFFFAOYSA-N
SMILES:
Nc1ccc2c(c1)cc(c(c2O)N=Nc1c(O)cc(c2c1ccc(c2)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
EC Number:
204-203-7
UNII:
610V6N90VZ
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
534.015g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
534.47g/mol
Monoisotopic Mass:
534.015g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
263A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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