Probucol Impurity 19

CAT: 1299-RM-P184319-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P184319-02Size:25 mg

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CAS Number

25679-39-4

Synonyms

3,5-di-tert-butyl-4-hydroxybenzenesulfonic acid

Molecular Formula

C14H22O4S

Molecular Weight

286.39

Target Alternative Name

Probucol

Product Name Synonym

3,5-di-tert-butyl-4-hydroxybenzenesulfonic acid

Chemical Information

3,5-Di-tert-butyl-4-hydroxybenzene-1-sulfonic acid

CAS Number	25679-39-4
PubChem CID	13356602
IUPAC Name	3,5-ditert-butyl-4-hydroxybenzenesulfonic acid
Molecular Formula	C14H22O4S
Molecular Weight	286.39
XLogP	3.7
Topological Polar Surface Area	83
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	384

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)S(=O)(=O)O

InChI

InChI=1S/C14H22O4S/c1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h7-8,15H,1-6H3,(H,16,17,18)

InChIKey

KSIARAUEABNFDL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 25679-39-4

CID: 13356602

Formula: C14H22O4S

MW: 286.39

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	286.39
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	286.12388035
Monoisotopic Mass	286.12388035
Topological Polar Surface Area	83 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	384
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-P32610-01	Probucol Impurity 1
FP27164-01	Probucol