6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium

C40H44PS2+ — CID 130287996

IUPAC6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
SMILESc1ccc(CSCCC(CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C40H44PS2/c1-7-19-35(20-8-1)33-42-32-30-40(43-34-36-21-9-2-10-22-36)29-17-6-18-31-41(37-23-11-3-12-24-37,38-25-13-4-14-26-38)39-27-15-5-16-28-39/h1-5,7-16,19-28,40H,6,17-18,29-34H2/q+1
InChIKeyOCCDUBLTOLZRPD-UHFFFAOYSA-N
MW619.90 g/mol
LogP10.17
Rot. Bonds17

About 6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium

6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium (PubChem CID 130287996) has the molecular formula C40H44PS2+ and a molecular weight of 619.90 g/mol. Its IUPAC name is 6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium.

Molecular Properties

Compound Name6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
PubChem CID130287996
Molecular FormulaC40H44PS2+
Molecular Weight619.90 g/mol
Exact Mass619.26
IUPAC Name6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
SMILESc1ccc(CSCCC(CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C40H44PS2/c1-7-19-35(20-8-1)33-42-32-30-40(43-34-36-21-9-2-10-22-36)29-17-6-18-31-41(37-23-11-3-12-24-37,38-25-13-4-14-26-38)39-27-15-5-16-28-39/h1-5,7-16,19-28,40H,6,17-18,29-34H2/q+1
InChIKeyOCCDUBLTOLZRPD-UHFFFAOYSA-N
XLogP10.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.90
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium?
The IUPAC name of 6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium (CID 130287996) is 6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium.
What is the SMILES notation for 6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium?
The canonical SMILES for 6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium is c1ccc(CSCCC(CCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)SCc2ccccc2)cc1.
What is the InChIKey of 6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium?
The InChIKey is OCCDUBLTOLZRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44PS2/c1-7-19-35(20-8-1)33-42-32-30-40(43-34-36-21-9-2-10-22-36)29-17-6-18-31-41(37-23-11-3-12-24-37,38-25-13-4-14-26-38)39-27-15-5-16-28-39/h1-5,7-16,19-28,40H,6,17-18,29-34H2/q+1.
What are the key properties of 6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium?
6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium has a molecular weight of 619.90 g/mol, XLogP of 10.17, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium is sourced from PubChem (CID 130287996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).