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NSC173913,24962-55-8, (4-iodophenyl) 4-methylbenzenesulfonate,Canonica

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摘 要:NSC173913,24962-55-8, (4-iodophenyl) 4-methylbenzenesulfonate,Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)I,InChI: InChI=1/C13H11IO3S/c1-10-2-8-13(9-3-10)18(15,,16)17-12-6-4-11(14)5-7-12/h2-9H,1H3,Molecular Weight374.19411 [g/mol]Molecular
[Synonyms]
NSC173913
24962-55-8

[Structure]
NSC173913,24962-55-8, (4-iodophenyl) 4-methylbenzenesulfonate,Canonica

[ Properties Computed from Structure]
Molecular Weight374.19411 [g/mol]
Molecular FormulaC13H11IO3S
XLogP4.5
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count3
Exact Mass373.947358
MonoIsotopic Mass373.947358
Topological Polar Surface Area43.4
Heavy Atom Count18
Formal Charge0
Complexity347
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4-iodophenyl) 4-methylbenzenesulfonate
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)I
InChI: InChI=1/C13H11IO3S/c1-10-2-8-13(9-3-10)18(15,
16)17-12-6-4-11(14)5-7-12/h2-9H,1H3

 
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