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NSC161087,NSC186782, 3-[2-(4-amino-2-chlorophenoxy)ethylsulfamoyl]benz

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摘 要:NSC161087,NSC186782, 3-[2-(4-amino-2-chlorophenoxy)ethylsulfamoyl]benzenesulfonyl fluoride;,ethanesulfonic acid,Canonical SMILES: CCS(=O)(=O)O.C1=CC(=CC(=C1)S(=O)(=O)F)S(=O)(=O)NCCOC2=C(C=C(C=C2)N)Cl,InChI: InChI=1/C14H14ClFN2O5S2.C2H6O3S/c15-13-8-10
[Synonyms]
NSC161087
NSC186782

[Structure]
NSC161087,NSC186782, 3-[2-(4-amino-2-chlorophenoxy)ethylsulfamoyl]benz

[ Properties Computed from Structure]
Molecular Weight518.985003 [g/mol]
Molecular FormulaC16H20ClFN2O8S3
H-Bond Donor3
H-Bond Acceptor11
Rotatable Bond Count8
Exact Mass518.005434
MonoIsotopic Mass518.005434
Topological Polar Surface Area170
Heavy Atom Count31
Formal Charge0
Complexity740
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: 3-[2-(4-amino-2-chlorophenoxy)ethylsulfamoyl]benzenesulfonyl fluoride;
ethanesulfonic acid
Canonical SMILES: CCS(=O)(=O)O.C1=CC(=CC(=C1)S(=O)(=O)F)S(=O)(=O)NCCOC2=C(C=C(C=C2)N)Cl
InChI: InChI=1/C14H14ClFN2O5S2.C2H6O3S/c15-13-8-10(17)4-5-14(13)23-7-6-18-25
(21,22)12-3-1-2-11(9-12)24(16,19)20;1-2-6(3,4)5/h1-5,8-9,18H,6-7,
17H2;2H2,1H3,(H,3,4,5)/f/h;3H

 
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