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Probucol Impurity 1

CAT: 1596-AR-P32610-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P32610-01Size:10 Units
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CAS Number
6386-58-9
Molecular Formula
C28H42O2S2
Molecular Weight
474.76
API Name
Probucol

Chemical Information

4,4'-(Disulfanediyl)bis(2,6-DI-tert-butylphenol
CAS Number6386-58-9
PubChem CID1575463
IUPAC Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)disulfanyl]phenol
Molecular FormulaC28H42O2S2
Molecular Weight474.8
XLogP10
Topological Polar Surface Area91.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity503
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SSC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C28H42O2S2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)31-32-18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3
InChIKey
NEUPRVAMTYHIQV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,4'-(Disulfanediyl)bis(2,6-DI-tert-butylphenol
CAS: 6386-58-9
CID: 1575463
Formula: C28H42O2S2
MW: 474.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.8
XLogP310
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass474.26262293
Monoisotopic Mass474.26262293
Topological Polar Surface Area91.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity503
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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