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85455-47-6 | 1-Naphthalenesulfonicacid, 4-[2-[1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl]diazenyl]-
CAS No: 85455-47-6 Catalog No: AG004JUH MDL No:
Product Description
Catalog Number:
AG004JUH
Chemical Name:
1-Naphthalenesulfonicacid, 4-[2-[1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl]diazenyl]-
CAS Number:
85455-47-6
Molecular Formula:
C26H19N3O7S2
Molecular Weight:
549.5750
IUPAC Name:
7-anilino-4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
InChI:
InChI=1S/C26H19N3O7S2/c30-26-19-11-10-18(27-17-6-2-1-3-7-17)14-16(19)15-24(38(34,35)36)25(26)29-28-22-12-13-23(37(31,32)33)21-9-5-4-8-20(21)22/h1-15,27,30H,(H,31,32,33)(H,34,35,36)
InChI Key:
PIGJJAZVQIGLRT-UHFFFAOYSA-N
SMILES:
Oc1c2ccc(cc2cc(c1N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)S(=O)(=O)O)Nc1ccccc1
EC Number:
287-283-6
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
549.066g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
549.572g/mol
Monoisotopic Mass:
549.066g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
183A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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