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139061-93-1 | 1H-Isoindole-1,3(2H)-dione, 2,2'-(sulfonyldi-4,1-phenylene)bis[5-amino- (9CI)
CAS No: 139061-93-1 Catalog No: AG001A48 MDL No:
Product Description
Catalog Number:
AG001A48
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 2,2'-(sulfonyldi-4,1-phenylene)bis[5-amino- (9CI)
CAS Number:
139061-93-1
Molecular Formula:
C28H18N4O6S
Molecular Weight:
538.5307
IUPAC Name:
5-amino-2-[4-[4-(5-amino-1,3-dioxoisoindol-2-yl)phenyl]sulfonylphenyl]isoindole-1,3-dione
InChI:
InChI=1S/C28H18N4O6S/c29-15-1-11-21-23(13-15)27(35)31(25(21)33)17-3-7-19(8-4-17)39(37,38)20-9-5-18(6-10-20)32-26(34)22-12-2-16(30)14-24(22)28(32)36/h1-14H,29-30H2
InChI Key:
WXTBFUNIQYAFFV-UHFFFAOYSA-N
SMILES:
Nc1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)N
Properties
Complexity:
1060
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
538.095g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
538.534g/mol
Monoisotopic Mass:
538.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
169A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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