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[6-(4-ethoxyphenyl)sulfonylimino-1-cyclohexa-2,,4-dienylidene]-(2-oxo

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摘 要: [6-(4-ethoxyphenyl)sulfonylimino-1-cyclohexa-2,,4-dienylidene]-(2-oxo-2-piperidin-1-ylethoxy)methanolate,Canonical SMILES: CCOC1=CC=C(C=C1)S(=O)(=O)N=C2C=CC=CC2=C([O-])OCC(=O)N3CCCCC3,InChI: InChI=1/C22H26N2O6S/c1-2-29-17-10-12-18(13-11-17)31(27,,28
[Synonyms]

[Structure]
 [6-(4-ethoxyphenyl)sulfonylimino-1-cyclohexa-2,,4-dienylidene]-(2-oxo

[ Properties Computed from Structure]
Molecular Weight445.5087 [g/mol]
Molecular FormulaC22H25N2O6S-
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count7
Exact Mass445.143332
MonoIsotopic Mass445.143332
Topological Polar Surface Area108
Heavy Atom Count31
Formal Charge-1
Complexity855
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count2
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [6-(4-ethoxyphenyl)sulfonylimino-1-cyclohexa-2,
4-dienylidene]-(2-oxo-2-piperidin-1-ylethoxy)methanolate
Canonical SMILES: CCOC1=CC=C(C=C1)S(=O)(=O)N=C2C=CC=CC2=C([O-])OCC(=O)N3CCCCC3
InChI: InChI=1/C22H26N2O6S/c1-2-29-17-10-12-18(13-11-17)31(27,
28)23-20-9-5-4-8-19(20)22(26)30-16-21(25)24-14-6-3-7-15-24/h4-5,8-13,
26H,2-3,6-7,14-16H2,1H3/p-1/b22-19u,23-20+/fC22H25N2O6S/h26h/q-1

 
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