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Home > Nitro Compounds > 89477-85-0
89477-85-0 | 1,4-Naphthalenedione, 2,3-bis[(4-nitrophenyl)thio]-
CAS No: 89477-85-0 Catalog No: AG0042HP MDL No:
Product Description
Catalog Number:
AG0042HP
Chemical Name:
1,4-Naphthalenedione, 2,3-bis[(4-nitrophenyl)thio]-
CAS Number:
89477-85-0
Molecular Formula:
C22H12N2O6S2
Molecular Weight:
464.4705
IUPAC Name:
2,3-bis[(4-nitrophenyl)sulfanyl]naphthalene-1,4-dione
InChI:
InChI=1S/C22H12N2O6S2/c25-19-17-3-1-2-4-18(17)20(26)22(32-16-11-7-14(8-12-16)24(29)30)21(19)31-15-9-5-13(6-10-15)23(27)28/h1-12H
InChI Key:
BFXWDIJAQZKBAK-UHFFFAOYSA-N
SMILES:
O=C1C(=C(Sc2ccc(cc2)[N+](=O)[O-])C(=O)c2c1cccc2)Sc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
738
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
464.014g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
464.466g/mol
Monoisotopic Mass:
464.014g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
176A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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