hexakis(benzylsulfanyl)benzene

• ChemBase ID: 138506
• Molecular Formular: C48H42S6
• Molecular Mass: 811.23708
• Monoisotopic Mass: 810.16107734
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: hexakis(benzylsulfanyl)benzene
• IUPAC Traditional name: hexakis(benzylsulfanyl)benzene
• Synonyms: Hexakis(benzylthio)benzene; 六(苄基硫代)苯

Database IDs

• CAS Number: 127022-77-9
• MDL Number: MFCD00082573
• PubChem SID: 24862927; 162232761
• PubChem CID: 4102356

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 15.46672
• LogD (pH = 7.4): 15.46672
• Log P: 15.46672
• Molar Refractivity: 250.5822 cm^3
• Polarizability: 97.47337 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 125-127 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C6H5CH2S)6C6