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[Hydroxy (tosyloxy) iodo]benzene

CAT: 0013-GTR19247592-01Size: 50 gDry Ice: NoHazardous: No
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Description
[Hydroxy (tosyloxy) iodo]benzene is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
CAS Number
27126-76-7
Smiles
OI (C1=CC=CC=C1) OS (C2=CC=C (C) C=C2) (=O) =O
Molecular Formula
C13H13IO4S
Molecular Weight
392.209
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(Hydroxy(tosyloxy)iodo)benzene

structure in first source

CAS Number27126-76-7
PubChem CID325434
IUPAC Name[hydroxy(phenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
Molecular FormulaC13H13IO4S
Molecular Weight392.21
XLogP3.7
Topological Polar Surface Area72
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity365
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OI(C2=CC=CC=C2)O
InChI
InChI=1S/C13H13IO4S/c1-11-7-9-13(10-8-11)19(16,17)18-14(15)12-5-3-2-4-6-12/h2-10,15H,1H3
InChIKey
LRIUKPUCKCECPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (Hydroxy(tosyloxy)iodo)benzene
CAS: 27126-76-7
CID: 325434
Formula: C13H13IO4S
MW: 392.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.21
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass391.95793
Monoisotopic Mass391.95793
Topological Polar Surface Area72 Ų
Heavy Atom Count19
Formal Charge0
Complexity365
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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