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Home > Nitro Compounds > 89227-21-4
89227-21-4 | 1,4-Naphthalenedione, 2,3-dimethoxy-5-[(4-nitrophenyl)sulfinyl]-
CAS No: 89227-21-4 Catalog No: AG0044LE MDL No:
Product Description
Catalog Number:
AG0044LE
Chemical Name:
1,4-Naphthalenedione, 2,3-dimethoxy-5-[(4-nitrophenyl)sulfinyl]-
CAS Number:
89227-21-4
Molecular Formula:
C18H13NO7S
Molecular Weight:
387.3633
IUPAC Name:
2,3-dimethoxy-5-(4-nitrophenyl)sulfinylnaphthalene-1,4-dione
InChI:
InChI=1S/C18H13NO7S/c1-25-17-15(20)12-4-3-5-13(14(12)16(21)18(17)26-2)27(24)11-8-6-10(7-9-11)19(22)23/h3-9H,1-2H3
InChI Key:
DTFGOMXXPYGXTN-UHFFFAOYSA-N
SMILES:
COC1=C(OC)C(=O)c2c(C1=O)c(ccc2)S(=O)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
690
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
387.041g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
387.362g/mol
Monoisotopic Mass:
387.041g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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