Free Chemical Databases
-
[Synonyms]
NSC99728
[Structure]
[ Properties Computed from Structure]
Molecular Weight 489.54329 [g/mol] Molecular Formula C13H8Cl3IN2O2S XLogP 6.8 H-Bond Donor 1 H-Bond Acceptor 4 Rotatable Bond Count 4 Exact Mass 487.841674 MonoIsotopic Mass 487.841674 Topological Polar Surface Area 58.5 Heavy Atom Count 22 Formal Charge 0 Complexity 492 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2,4,5-trichloro-N-[(4-iodophenyl)methylideneamino]benzenesulfonamide
Canonical SMILES: C1=CC(=CC=C1C=NNS(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)I
InChI: InChI=1/C13H8Cl3IN2O2S/c14-10-5-12(16)13(6-11(10)15)22(20,
21)19-18-7-8-1-3-9(17)4-2-8/h1-7,19H
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