pentanedioate;bis(triphenylsulfanium)

C41H36O4S2 — CID 87066572

IUPACpentanedioate;bis(triphenylsulfanium)
SMILESO=C([O-])CCCC(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C5H8O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-4(7)2-1-3-5(8)9/h2*1-15H;1-3H2,(H,6,7)(H,8,9)/q2*+1;/p-2
InChIKeyFWLHIVFMISTQLW-UHFFFAOYSA-L
MW656.87 g/mol
LogP7.22
Rot. Bonds10

About pentanedioate;bis(triphenylsulfanium)

pentanedioate;bis(triphenylsulfanium) (PubChem CID 87066572) has the molecular formula C41H36O4S2 and a molecular weight of 656.87 g/mol. Its IUPAC name is pentanedioate;bis(triphenylsulfanium).

Molecular Properties

Compound Namepentanedioate;bis(triphenylsulfanium)
PubChem CID87066572
Molecular FormulaC41H36O4S2
Molecular Weight656.87 g/mol
Exact Mass656.21
IUPAC Namepentanedioate;bis(triphenylsulfanium)
SMILESO=C([O-])CCCC(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C5H8O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-4(7)2-1-3-5(8)9/h2*1-15H;1-3H2,(H,6,7)(H,8,9)/q2*+1;/p-2
InChIKeyFWLHIVFMISTQLW-UHFFFAOYSA-L
XLogP7.22
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentanedioate;bis(triphenylsulfanium)?
The IUPAC name of pentanedioate;bis(triphenylsulfanium) (CID 87066572) is pentanedioate;bis(triphenylsulfanium).
What is the SMILES notation for pentanedioate;bis(triphenylsulfanium)?
The canonical SMILES for pentanedioate;bis(triphenylsulfanium) is O=C([O-])CCCC(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of pentanedioate;bis(triphenylsulfanium)?
The InChIKey is FWLHIVFMISTQLW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C5H8O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-4(7)2-1-3-5(8)9/h2*1-15H;1-3H2,(H,6,7)(H,8,9)/q2*+1;/p-2.
What are the key properties of pentanedioate;bis(triphenylsulfanium)?
pentanedioate;bis(triphenylsulfanium) has a molecular weight of 656.87 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentanedioate;bis(triphenylsulfanium) is sourced from PubChem (CID 87066572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).