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89227-25-8 | 1,4-Naphthalenedione, 2,3-dimethoxy-5-(methylsulfinyl)-
CAS No: 89227-25-8 Catalog No: AG0043G8 MDL No:
Product Description
Catalog Number:
AG0043G8
Chemical Name:
1,4-Naphthalenedione, 2,3-dimethoxy-5-(methylsulfinyl)-
CAS Number:
89227-25-8
Molecular Formula:
C13H12O5S
Molecular Weight:
280.2964
IUPAC Name:
2,3-dimethoxy-5-methylsulfinylnaphthalene-1,4-dione
InChI:
InChI=1S/C13H12O5S/c1-17-12-10(14)7-5-4-6-8(19(3)16)9(7)11(15)13(12)18-2/h4-6H,1-3H3
InChI Key:
GPCVNVFJLBWDGT-UHFFFAOYSA-N
SMILES:
COC1=C(OC)C(=O)c2c(C1=O)c(ccc2)S(=O)C
Properties
Complexity:
468
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.041g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
280.294g/mol
Monoisotopic Mass:
280.041g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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