butanedioate;bis(triphenylsulfanium)

C40H34O4S2 — CID 87066795

IUPACbutanedioate;bis(triphenylsulfanium)
SMILESO=C([O-])CCC(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C4H6O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6)1-2-4(7)8/h2*1-15H;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2
InChIKeyDJPMEIFWZZVEPI-UHFFFAOYSA-L
MW642.84 g/mol
LogP6.83
Rot. Bonds9

About butanedioate;bis(triphenylsulfanium)

butanedioate;bis(triphenylsulfanium) (PubChem CID 87066795) has the molecular formula C40H34O4S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is butanedioate;bis(triphenylsulfanium).

Molecular Properties

Compound Namebutanedioate;bis(triphenylsulfanium)
PubChem CID87066795
Molecular FormulaC40H34O4S2
Molecular Weight642.84 g/mol
Exact Mass642.19
IUPAC Namebutanedioate;bis(triphenylsulfanium)
SMILESO=C([O-])CCC(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C4H6O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6)1-2-4(7)8/h2*1-15H;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2
InChIKeyDJPMEIFWZZVEPI-UHFFFAOYSA-L
XLogP6.83
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 56.83
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 butanedioate;bis(triphenylsulfanium)?
The IUPAC name of butanedioate;bis(triphenylsulfanium) (CID 87066795) is butanedioate;bis(triphenylsulfanium).
What is the SMILES notation for butanedioate;bis(triphenylsulfanium)?
The canonical SMILES for butanedioate;bis(triphenylsulfanium) is O=C([O-])CCC(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of butanedioate;bis(triphenylsulfanium)?
The InChIKey is DJPMEIFWZZVEPI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C4H6O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6)1-2-4(7)8/h2*1-15H;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2.
What are the key properties of butanedioate;bis(triphenylsulfanium)?
butanedioate;bis(triphenylsulfanium) has a molecular weight of 642.84 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioate;bis(triphenylsulfanium) is sourced from PubChem (CID 87066795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).