tris(triphenylsulfanium);phosphate

C54H45O4PS3 — CID 160987641

IUPACtris(triphenylsulfanium);phosphate
SMILESO=P([O-])([O-])[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.H3O4P/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2,3)4/h3*1-15H;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyTUENMJOAENOPRH-UHFFFAOYSA-K
MW885.13 g/mol
LogP11.52
Rot. Bonds9

About tris(triphenylsulfanium);phosphate

tris(triphenylsulfanium);phosphate (PubChem CID 160987641) has the molecular formula C54H45O4PS3 and a molecular weight of 885.13 g/mol. Its IUPAC name is tris(triphenylsulfanium);phosphate.

Molecular Properties

Compound Nametris(triphenylsulfanium);phosphate
PubChem CID160987641
Molecular FormulaC54H45O4PS3
Molecular Weight885.13 g/mol
Exact Mass884.22
IUPAC Nametris(triphenylsulfanium);phosphate
SMILESO=P([O-])([O-])[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.H3O4P/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2,3)4/h3*1-15H;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyTUENMJOAENOPRH-UHFFFAOYSA-K
XLogP11.52
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.13
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(triphenylsulfanium);phosphate?
The IUPAC name of tris(triphenylsulfanium);phosphate (CID 160987641) is tris(triphenylsulfanium);phosphate.
What is the SMILES notation for tris(triphenylsulfanium);phosphate?
The canonical SMILES for tris(triphenylsulfanium);phosphate is O=P([O-])([O-])[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tris(triphenylsulfanium);phosphate?
The InChIKey is TUENMJOAENOPRH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H15S.H3O4P/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2,3)4/h3*1-15H;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(triphenylsulfanium);phosphate?
tris(triphenylsulfanium);phosphate has a molecular weight of 885.13 g/mol, XLogP of 11.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(triphenylsulfanium);phosphate is sourced from PubChem (CID 160987641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).