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Probucol Disuccinate

CAT: 0024-sc-476635Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-476635Size:100 mg
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CAS Number
216168-45-5

Chemical Information

Probucol Disuccinate
CAS Number216168-45-5
PubChem CID9961854
IUPAC Name4-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-(3-carboxypropanoyloxy)phenyl]sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid
Molecular FormulaC39H56O8S2
Molecular Weight717.0
XLogP10.4
Topological Polar Surface Area178
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count18
Heavy Atom Count49
Formal Charge0
Complexity1020
SMILES
CC(C)(C)C1=CC(=CC(=C1OC(=O)CCC(=O)O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C
InChI
InChI=1S/C39H56O8S2/c1-35(2,3)25-19-23(20-26(36(4,5)6)33(25)46-31(44)17-15-29(40)41)48-39(13,14)49-24-21-27(37(7,8)9)34(28(22-24)38(10,11)12)47-32(45)18-16-30(42)43/h19-22H,15-18H2,1-14H3,(H,40,41)(H,42,43)
InChIKey
GDMOONAMTVOJQU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Probucol Disuccinate
CAS: 216168-45-5
CID: 9961854
Formula: C39H56O8S2
MW: 717.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight717.0
XLogP310.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count18
Exact Mass716.34166109
Monoisotopic Mass716.34166109
Topological Polar Surface Area178 Ų
Heavy Atom Count49
Formal Charge0
Complexity1020
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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