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89477-87-2 | 1,4-Naphthalenedione, 2,3-bis[(2-chlorophenyl)thio]-
CAS No: 89477-87-2 Catalog No: AG0042HO MDL No:
Product Description
Catalog Number:
AG0042HO
Chemical Name:
1,4-Naphthalenedione, 2,3-bis[(2-chlorophenyl)thio]-
CAS Number:
89477-87-2
Molecular Formula:
C22H12Cl2O2S2
Molecular Weight:
443.3655
IUPAC Name:
2,3-bis[(2-chlorophenyl)sulfanyl]naphthalene-1,4-dione
InChI:
InChI=1S/C22H12Cl2O2S2/c23-15-9-3-5-11-17(15)27-21-19(25)13-7-1-2-8-14(13)20(26)22(21)28-18-12-6-4-10-16(18)24/h1-12H
InChI Key:
SVQRRHXWAQDOPV-UHFFFAOYSA-N
SMILES:
O=C1C(=C(Sc2ccccc2Cl)C(=O)c2c1cccc2)Sc1ccccc1Cl
Properties
Complexity:
596
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
441.966g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
443.356g/mol
Monoisotopic Mass:
441.966g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
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