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Home > Nitro Compounds > 14678-56-9
14678-56-9 | Benzene, 1,3,5-trinitro-2-(phenylthio)-
CAS No: 14678-56-9 Catalog No: AG001EBB MDL No:
Product Description
Catalog Number:
AG001EBB
Chemical Name:
Benzene, 1,3,5-trinitro-2-(phenylthio)-
CAS Number:
14678-56-9
Molecular Formula:
C12H7N3O6S
Molecular Weight:
321.2655
IUPAC Name:
1,3,5-trinitro-2-phenylsulfanylbenzene
InChI:
InChI=1S/C12H7N3O6S/c16-13(17)8-6-10(14(18)19)12(11(7-8)15(20)21)22-9-4-2-1-3-5-9/h1-7H
InChI Key:
ZWQCBGUXALYGIE-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1Sc1ccccc1)[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.006g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.263g/mol
Monoisotopic Mass:
321.006g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
163A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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