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Hexakis (benzylthio) benzene

CAT: 0127-OR1062824-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1062824-01Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
127022-77-9
MDL Number
MFCD00082573
Purity
98%
Smiles
C1(SCC2=CC=CC=C2)=C(SCC3=CC=CC=C3)C(SCC4=CC=CC=C4)=C(SCC5=CC=CC=C5)C(SCC6=CC=CC=C6)=C1SCC7=CC=CC=C7

Chemical Information

Hexakis(benzylthio)benzene
CAS Number127022-77-9
PubChem CID4102356
IUPAC Name1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene
Molecular FormulaC48H42S6
Molecular Weight811.2
XLogP14
Topological Polar Surface Area152
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count18
Heavy Atom Count54
Formal Charge0
Complexity758
SMILES
C1=CC=C(C=C1)CSC2=C(C(=C(C(=C2SCC3=CC=CC=C3)SCC4=CC=CC=C4)SCC5=CC=CC=C5)SCC6=CC=CC=C6)SCC7=CC=CC=C7
InChI
InChI=1S/C48H42S6/c1-7-19-37(20-8-1)31-49-43-44(50-32-38-21-9-2-10-22-38)46(52-34-40-25-13-4-14-26-40)48(54-36-42-29-17-6-18-30-42)47(53-35-41-27-15-5-16-28-41)45(43)51-33-39-23-11-3-12-24-39/h1-30H,31-36H2
InChIKey
GXJBMANBXLNSJX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexakis(benzylthio)benzene
CAS: 127022-77-9
CID: 4102356
Formula: C48H42S6
MW: 811.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight811.2
XLogP314
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count18
Exact Mass810.16107838
Monoisotopic Mass810.16107838
Topological Polar Surface Area152 Ų
Heavy Atom Count54
Formal Charge0
Complexity758
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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CatalogName
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