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2-Tosyloxytropone

CAT: 0862-GW1654-2500mgSize: 2500 mgDry Ice: NoHazardous: No
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CAT#:0862-GW1654-2500mgSize:2500 mg
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CAS Number
38768-08-0
Storage Conditions
-20°C
Hazardous Class
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Chemical Information

Tropolone Tosylate
CAS Number38768-08-0
PubChem CID562886
IUPAC Name(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
Molecular FormulaC14H12O4S
Molecular Weight276.31
XLogP3.3
Topological Polar Surface Area68.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity526
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=CC2=O
InChI
InChI=1S/C14H12O4S/c1-11-7-9-12(10-8-11)19(16,17)18-14-6-4-2-3-5-13(14)15/h2-10H,1H3
InChIKey
AWUMFQREGHLKJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tropolone Tosylate
CAS: 38768-08-0
CID: 562886
Formula: C14H12O4S
MW: 276.31
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight276.31
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass276.04563003
Monoisotopic Mass276.04563003
Topological Polar Surface Area68.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity526
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