phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate

C25H28F3O3PS — CID 162187354

IUPACphenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate
SMILESCCCc1ccc([PH+](c2ccccc2)c2ccc(CCC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H27P.CHF3O3S/c1-3-8-20-12-16-23(17-13-20)25(22-10-6-5-7-11-22)24-18-14-21(9-4-2)15-19-24;2-1(3,4)8(5,6)7/h5-7,10-19H,3-4,8-9H2,1-2H3;(H,5,6,7)
InChIKeyZPVJCDIIEPSWCQ-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.13
Rot. Bonds7

About phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate

phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate (PubChem CID 162187354) has the molecular formula C25H28F3O3PS and a molecular weight of 496.53 g/mol. Its IUPAC name is phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate
PubChem CID162187354
Molecular FormulaC25H28F3O3PS
Molecular Weight496.53 g/mol
Exact Mass496.14
IUPAC Namephenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate
SMILESCCCc1ccc([PH+](c2ccccc2)c2ccc(CCC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H27P.CHF3O3S/c1-3-8-20-12-16-23(17-13-20)25(22-10-6-5-7-11-22)24-18-14-21(9-4-2)15-19-24;2-1(3,4)8(5,6)7/h5-7,10-19H,3-4,8-9H2,1-2H3;(H,5,6,7)
InChIKeyZPVJCDIIEPSWCQ-UHFFFAOYSA-N
XLogP5.13
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate?
The IUPAC name of phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate (CID 162187354) is phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate.
What is the SMILES notation for phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate?
The canonical SMILES for phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate is CCCc1ccc([PH+](c2ccccc2)c2ccc(CCC)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate?
The InChIKey is ZPVJCDIIEPSWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27P.CHF3O3S/c1-3-8-20-12-16-23(17-13-20)25(22-10-6-5-7-11-22)24-18-14-21(9-4-2)15-19-24;2-1(3,4)8(5,6)7/h5-7,10-19H,3-4,8-9H2,1-2H3;(H,5,6,7).
What are the key properties of phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate?
phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate has a molecular weight of 496.53 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 162187354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).