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Home > Nitro Compounds > 77189-95-8
77189-95-8 | Benzene, 1,3,5-trimethoxy-2-[(4-nitrophenyl)thio]-
CAS No: 77189-95-8 Catalog No: AG005DD2 MDL No:
Product Description
Catalog Number:
AG005DD2
Chemical Name:
Benzene, 1,3,5-trimethoxy-2-[(4-nitrophenyl)thio]-
CAS Number:
77189-95-8
Molecular Formula:
C15H15NO5S
Molecular Weight:
321.3483
IUPAC Name:
1,3,5-trimethoxy-2-(4-nitrophenyl)sulfanylbenzene
InChI:
InChI=1S/C15H15NO5S/c1-19-11-8-13(20-2)15(14(9-11)21-3)22-12-6-4-10(5-7-12)16(17)18/h4-9H,1-3H3
InChI Key:
DJAVUFHNACQVJQ-UHFFFAOYSA-N
SMILES:
COc1cc(OC)cc(c1Sc1ccc(cc1)[N+](=O)[O-])OC
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.067g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.347g/mol
Monoisotopic Mass:
321.067g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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