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Home > Nitro Compounds > 12221-09-9
12221-09-9 | Benzenediazonium, 4,5-dimethoxy-2-[2-[4-nitro-2-(phenylsulfonyl)phenyl]diazenyl]-
CAS No: 12221-09-9 Catalog No: AG0016Y5 MDL No:
Product Description
Catalog Number:
AG0016Y5
Chemical Name:
Benzenediazonium, 4,5-dimethoxy-2-[2-[4-nitro-2-(phenylsulfonyl)phenyl]diazenyl]-
CAS Number:
12221-09-9
Molecular Formula:
C20H16N5O6S+
Molecular Weight:
454.4359
IUPAC Name:
2-[[2-(benzenesulfonyl)-4-nitrophenyl]diazenyl]-4,5-dimethoxybenzenediazonium
InChI:
InChI=1S/C20H16N5O6S/c1-30-18-11-16(22-21)17(12-19(18)31-2)24-23-15-9-8-13(25(26)27)10-20(15)32(28,29)14-6-4-3-5-7-14/h3-12H,1-2H3/q+1
InChI Key:
HMDCSQAXBAPSLN-UHFFFAOYSA-N
SMILES:
COc1cc([N+]#N)c(cc1OC)N=Nc1ccc(cc1S(=O)(=O)c1ccccc1)[N+](=O)[O-]
EC Number:
602-118-3
Properties
Complexity:
826
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.082g/mol
Formal Charge:
1
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
454.437g/mol
Monoisotopic Mass:
454.082g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
160A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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