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85896-02-2 | DISODIUM 5-HYDROXY-4-[[(3-NITROPHENOXY)ACETYL]AMINO]NAPHTHALENE-1,7-DISULFONATE
CAS No: 85896-02-2 Catalog No: AG004NHK MDL No:
Product Description
Catalog Number:
AG004NHK
Chemical Name:
DISODIUM 5-HYDROXY-4-[[(3-NITROPHENOXY)ACETYL]AMINO]NAPHTHALENE-1,7-DISULFONATE
CAS Number:
85896-02-2
Molecular Formula:
C18H12N2Na2O11S2
Molecular Weight:
542.4042
IUPAC Name:
disodium;5-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]naphthalene-1,7-disulfonate
InChI:
InChI=1S/C18H14N2O11S2.2Na/c21-15-8-12(32(25,26)27)7-13-16(33(28,29)30)5-4-14(18(13)15)19-17(22)9-31-11-3-1-2-10(6-11)20(23)24;;/h1-8,21H,9H2,(H,19,22)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChI Key:
IKSPXCJNRVJVQE-UHFFFAOYSA-L
SMILES:
O=C(Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])COc1cccc(c1)[N+](=O)[O-].[Na+].[Na+]
EC Number:
288-779-5
Properties
Complexity:
911
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
541.968g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
542.397g/mol
Monoisotopic Mass:
541.968g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
236A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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