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79641-28-4 | 1-amino-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxy-phenyl]amino]-9,10-dioxo-anthracene-2-sulfonic acid
CAS No: 79641-28-4 Catalog No: AG0057LQ MDL No:
Product Description
Catalog Number:
AG0057LQ
Chemical Name:
1-amino-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxy-phenyl]amino]-9,10-dioxo-anthracene-2-sulfonic acid
CAS Number:
79641-28-4
Molecular Formula:
C23H20N2O9S2
Molecular Weight:
532.5429
IUPAC Name:
1-amino-4-[5-(2-hydroxyethylsulfonyl)-2-methoxyanilino]-9,10-dioxoanthracene-2-sulfonic acid
InChI:
InChI=1S/C23H20N2O9S2/c1-34-17-7-6-12(35(29,30)9-8-26)10-15(17)25-16-11-18(36(31,32)33)21(24)20-19(16)22(27)13-4-2-3-5-14(13)23(20)28/h2-7,10-11,25-26H,8-9,24H2,1H3,(H,31,32,33)
InChI Key:
DJOIECWJTNHXBB-UHFFFAOYSA-N
SMILES:
OCCS(=O)(=O)c1ccc(c(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)OC
EC Number:
279-204-9
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
532.061g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
532.538g/mol
Monoisotopic Mass:
532.061g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
207A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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