trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium

C30H23F3NO3PS — CID 175165991

IUPACtrifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccn2)cc1
InChIInChI=1S/C29H23NP.CHF3O3S/c1-5-13-24(14-6-1)29-23-28(21-22-30-29)31(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27;2-1(3,4)8(5,6)7/h1-23H;(H,5,6,7)/q+1;/p-1
InChIKeyUGMFXPNZLJSIML-UHFFFAOYSA-M
MW565.55 g/mol
LogP5.42
Rot. Bonds5

About trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium

trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium (PubChem CID 175165991) has the molecular formula C30H23F3NO3PS and a molecular weight of 565.55 g/mol. Its IUPAC name is trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium
PubChem CID175165991
Molecular FormulaC30H23F3NO3PS
Molecular Weight565.55 g/mol
Exact Mass565.11
IUPAC Nametrifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccn2)cc1
InChIInChI=1S/C29H23NP.CHF3O3S/c1-5-13-24(14-6-1)29-23-28(21-22-30-29)31(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27;2-1(3,4)8(5,6)7/h1-23H;(H,5,6,7)/q+1;/p-1
InChIKeyUGMFXPNZLJSIML-UHFFFAOYSA-M
XLogP5.42
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium?
The IUPAC name of trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium (CID 175165991) is trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium.
What is the SMILES notation for trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium?
The canonical SMILES for trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium is O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccn2)cc1.
What is the InChIKey of trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium?
The InChIKey is UGMFXPNZLJSIML-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H23NP.CHF3O3S/c1-5-13-24(14-6-1)29-23-28(21-22-30-29)31(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27;2-1(3,4)8(5,6)7/h1-23H;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium?
trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium has a molecular weight of 565.55 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium is sourced from PubChem (CID 175165991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).