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129199-84-4 | Benzene, 1,1'-[1,2-ethanediylbis(thio)]bis[2,6-dinitro-4-(trifluoromethyl)- (9CI)
CAS No: 129199-84-4 Catalog No: AG000YYB MDL No:
Product Description
Catalog Number:
AG000YYB
Chemical Name:
Benzene, 1,1'-[1,2-ethanediylbis(thio)]bis[2,6-dinitro-4-(trifluoromethyl)- (9CI)
CAS Number:
129199-84-4
Molecular Formula:
C16H8F6N4O8S2
Molecular Weight:
562.3771
IUPAC Name:
2-[2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]-1,3-dinitro-5-(trifluoromethyl)benzene
InChI:
InChI=1S/C16H8F6N4O8S2/c17-15(18,19)7-3-9(23(27)28)13(10(4-7)24(29)30)35-1-2-36-14-11(25(31)32)5-8(16(20,21)22)6-12(14)26(33)34/h3-6H,1-2H2
InChI Key:
UXPOGZMQSWBPEN-UHFFFAOYSA-N
SMILES:
FC(c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])SCCSc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])(F)F
Properties
Complexity:
727
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
561.969g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
562.37g/mol
Monoisotopic Mass:
561.969g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
234A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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