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Home > Nitro Compounds > 942474-69-3
942474-69-3 | 1-[4-(Ethylsulfonyl)-2-nitrophenyl]hexamethyleneimine
CAS No: 942474-69-3 Catalog No: AG01EZG5 MDL No:
Product Description
Catalog Number:
AG01EZG5
Chemical Name:
1-[4-(Ethylsulfonyl)-2-nitrophenyl]hexamethyleneimine
CAS Number:
942474-69-3
Molecular Formula:
C14H20N2O4S
Molecular Weight:
312.3846
IUPAC Name:
1-(4-ethylsulfonyl-2-nitrophenyl)azepane
InChI:
InChI=1S/C14H20N2O4S/c1-2-21(19,20)12-7-8-13(14(11-12)16(17)18)15-9-5-3-4-6-10-15/h7-8,11H,2-6,9-10H2,1H3
InChI Key:
JDRRUTBBJKEUHO-UHFFFAOYSA-N
SMILES:
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCCC1
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.114g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
312.384g/mol
Monoisotopic Mass:
312.114g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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