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Probucol Impurity 5

CAT: 1299-RM-P184305-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P184305-02Size:25 mg
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CAS Number
2243172-22-5
Synonyms
3- (3- (tert-butyl) -5- ((2- ((3,5-di-tert-butyl-4-hydroxyphenyl) thio) propan-2-yl) thio) -2-hydroxyphenyl) -3-methylbutyl 5- (1,2-dithiolan-3-yl) pentanoate
Molecular Formula
C40H62O4S4
Molecular Weight
735.17
Target Alternative Name
Probucol
Product Name Synonym
3- (3- (tert-butyl) -5- ((2- ((3,5-di-tert-butyl-4-hydroxyphenyl) thio) propan-2-yl) thio) -2-hydroxyphenyl) -3-methylbutyl 5- (1,2-dithiolan-3-yl) pentanoate

Chemical Information

3-(3-(Tert-butyl)-5-((2-((3,5-di-tert-butyl-4-hydroxyphenyl)thio)propan-2-yl)thio)-2-hydroxyphenyl)-3-methylbutyl 5-(1,2-dithiolan-3-yl)pentanoate
CAS Number2243172-22-5
PubChem CID139386595
IUPAC Name[3-[3-tert-butyl-5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-2-hydroxyphenyl]-3-methylbutyl] 5-(dithiolan-3-yl)pentanoate
Molecular FormulaC40H62O4S4
Molecular Weight735.2
XLogP12.9
Topological Polar Surface Area168
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count17
Heavy Atom Count48
Formal Charge0
Complexity986
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)CCOC(=O)CCCCC3CCSS3)O)C(C)(C)C
InChI
InChI=1S/C40H62O4S4/c1-36(2,3)29-22-27(23-30(34(29)42)37(4,5)6)46-40(12,13)47-28-24-31(38(7,8)9)35(43)32(25-28)39(10,11)19-20-44-33(41)17-15-14-16-26-18-21-45-48-26/h22-26,42-43H,14-21H2,1-13H3
InChIKey
GDSVSBQKFVVOHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(3-(Tert-butyl)-5-((2-((3,5-di-tert-butyl-4-hydroxyphenyl)thio)propan-2-yl)thio)-2-hydroxyphenyl)-3-methylbutyl 5-(1,2-dithiolan-3-yl)pentanoate
CAS: 2243172-22-5
CID: 139386595
Formula: C40H62O4S4
MW: 735.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight735.2
XLogP312.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count17
Exact Mass734.35309515
Monoisotopic Mass734.35309515
Topological Polar Surface Area168 Ų
Heavy Atom Count48
Formal Charge0
Complexity986
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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