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Home > Nitro Compounds > 1797508-58-7
1797508-58-7 | N-(o-nitrobenzenesulfonyl)-N'-(p-toluenesulfonyl)-4,8-diazacyclononyne
CAS No: 1797508-58-7 Catalog No: AG00VRF1 MDL No:
Product Description
Catalog Number:
AG00VRF1
Chemical Name:
N-(o-nitrobenzenesulfonyl)-N'-(p-toluenesulfonyl)-4,8-diazacyclononyne
CAS Number:
1797508-58-7
Molecular Formula:
C20H21N3O6S2
Molecular Weight:
463.5272
IUPAC Name:
1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5-diazacyclonon-7-yne
InChI:
InChI=1S/C20H21N3O6S2/c1-17-9-11-18(12-10-17)30(26,27)21-13-4-5-14-22(16-6-15-21)31(28,29)20-8-3-2-7-19(20)23(24)25/h2-3,7-12H,6,13-16H2,1H3
InChI Key:
XYCTXUMNSSJWLT-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)N1CCCN(CC#CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
Properties
Complexity:
912
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
463.087g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
463.523g/mol
Monoisotopic Mass:
463.087g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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