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Home > Nitro Compounds > 24567-04-2
24567-04-2 | Benzene, 2-methyl-1,3,5-trinitro-4-[(2,4,6-trinitrophenyl)thio]-
CAS No: 24567-04-2 Catalog No: AG002OL5 MDL No:
Product Description
Catalog Number:
AG002OL5
Chemical Name:
Benzene, 2-methyl-1,3,5-trinitro-4-[(2,4,6-trinitrophenyl)thio]-
CAS Number:
24567-04-2
Molecular Formula:
C13H6N6O12S
Molecular Weight:
470.2847
IUPAC Name:
2-methyl-1,3,5-trinitro-4-(2,4,6-trinitrophenyl)sulfanylbenzene
InChI:
InChI=1S/C13H6N6O12S/c1-5-7(15(22)23)4-10(18(28)29)13(11(5)19(30)31)32-12-8(16(24)25)2-6(14(20)21)3-9(12)17(26)27/h2-4H,1H3
InChI Key:
APKINUZSEJAOQL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1Sc1c(cc(c(c1[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
785
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
469.976g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
470.281g/mol
Monoisotopic Mass:
469.976g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
300A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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