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167702-23-0 | 1,3-Propanedione, 2,2'-dithiobis[1,3-bis(4-fluorophenyl)- (9CI)
CAS No: 167702-23-0 Catalog No: AG001XK4 MDL No:
Product Description
Catalog Number:
AG001XK4
Chemical Name:
1,3-Propanedione, 2,2'-dithiobis[1,3-bis(4-fluorophenyl)- (9CI)
CAS Number:
167702-23-0
Molecular Formula:
C30H18F4O4S2
Molecular Weight:
582.5851
IUPAC Name:
2-[[1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]disulfanyl]-1,3-bis(4-fluorophenyl)propane-1,3-dione
InChI:
InChI=1S/C30H18F4O4S2/c31-21-9-1-17(2-10-21)25(35)29(26(36)18-3-11-22(32)12-4-18)39-40-30(27(37)19-5-13-23(33)14-6-19)28(38)20-7-15-24(34)16-8-20/h1-16,29-30H
InChI Key:
DBMUSHIVDJTFMX-UHFFFAOYSA-N
SMILES:
O=C(C(C(=O)c1ccc(cc1)F)SSC(C(=O)c1ccc(cc1)F)C(=O)c1ccc(cc1)F)c1ccc(cc1)F
Properties
Complexity:
748
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
582.058g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
582.584g/mol
Monoisotopic Mass:
582.058g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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