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4,4'-Dithiobisbenzoic Acid Dimethyl Ester

CAT: 0572-TRC-D494210-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D494210-10GSize:10 g
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CAS Number
35190-68-2
Synonyms
4,4'-Dithiodibenzoic Acid Dimethyl Ester; Bis(4-carbomethoxyphenyl) Disulfide;
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
COC(=O)c1ccc(SSc2ccc(cc2)C(=O)OC)cc1
Molecular Formula
C16H14O4S2
Molecular Weight
334.41
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Dimethyl 4,4'-disulfanediyldibenzoate
CAS Number35190-68-2
PubChem CID3476987
IUPAC Namemethyl 4-[(4-methoxycarbonylphenyl)disulfanyl]benzoate
Molecular FormulaC16H14O4S2
Molecular Weight334.4
XLogP4.4
Topological Polar Surface Area103
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count22
Formal Charge0
Complexity336
SMILES
COC(=O)C1=CC=C(C=C1)SSC2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C16H14O4S2/c1-19-15(17)11-3-7-13(8-4-11)21-22-14-9-5-12(6-10-14)16(18)20-2/h3-10H,1-2H3
InChIKey
VGCZYLQMVYJBNY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl 4,4'-disulfanediyldibenzoate
CAS: 35190-68-2
CID: 3476987
Formula: C16H14O4S2
MW: 334.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.4
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass334.03335127
Monoisotopic Mass334.03335127
Topological Polar Surface Area103 Ų
Heavy Atom Count22
Formal Charge0
Complexity336
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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