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127022-77-9 molecular structure
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hexakis(benzylsulfanyl)benzene

ChemBase ID: 138506
Molecular Formular: C48H42S6
Molecular Mass: 811.23708
Monoisotopic Mass: 810.16107734
SMILES and InChIs

SMILES:
c1ccc(cc1)CSc1c(c(c(c(c1SCc1ccccc1)SCc1ccccc1)SCc1ccccc1)SCc1ccccc1)SCc1ccccc1
Canonical SMILES:
c1ccc(cc1)CSc1c(SCc2ccccc2)c(SCc2ccccc2)c(c(c1SCc1ccccc1)SCc1ccccc1)SCc1ccccc1
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

Cite this record

CBID:138506 http://www.chembase.cn/molecule-138506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexakis(benzylsulfanyl)benzene
IUPAC Traditional name
hexakis(benzylsulfanyl)benzene
Synonyms
Hexakis(benzylthio)benzene
六(苄基硫代)苯
CAS Number
127022-77-9
MDL Number
MFCD00082573
PubChem SID
24862927
162232761
PubChem CID
4102356

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
368768 external link Add to cart Please log in.
Data Source Data ID
PubChem 4102356 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 15.46672  LogD (pH = 7.4) 15.46672 
Log P 15.46672  Molar Refractivity 250.5822 cm3
Polarizability 97.47337 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 18  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-127 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(C6H5CH2S)6C6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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