(3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate

C24H18F4NO3PS — CID 175376213

IUPAC(3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate
SMILESFc1cnccc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H18FNP.CHF3O3S/c24-22-18-25-17-16-23(22)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;2-1(3,4)8(5,6)7/h1-18H;(H,5,6,7)/q+1;/p-1
InChIKeyORLMHQHZDAOJNX-UHFFFAOYSA-M
MW507.45 g/mol
LogP3.89
Rot. Bonds4

About (3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate

(3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate (PubChem CID 175376213) has the molecular formula C24H18F4NO3PS and a molecular weight of 507.45 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate
PubChem CID175376213
Molecular FormulaC24H18F4NO3PS
Molecular Weight507.45 g/mol
Exact Mass507.07
IUPAC Name(3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate
SMILESFc1cnccc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H18FNP.CHF3O3S/c24-22-18-25-17-16-23(22)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;2-1(3,4)8(5,6)7/h1-18H;(H,5,6,7)/q+1;/p-1
InChIKeyORLMHQHZDAOJNX-UHFFFAOYSA-M
XLogP3.89
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 53.89
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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Related Compounds

1-Hexylpyridinium trifluoromethanesulfonate
CID 2734249
Phenyl-di(pyridin-1-ium-1-yl)-lambda3-iodane;bis(trifluoromethanesulfonate)
CID 10941368
Tris(pentafluorophenyl)-4-pyridylethylgermane
CID 134820839
1-Phenylpyridin-1-ium trifluoromethanesulfonate
CID 139243494
Trifluoromethanesulfonate;triphenyl-(2-phenyl-4-pyridinyl)phosphanium
CID 175165991
Pyridine, 2-(diphenylphosphinothioyl)-
CID 3296042
4-(Diphenylphosphanyl)pyridine
CID 12449296
(2-Fluoro-5-methyl-4-pyridinyl)-triphenylphosphanium
CID 135032973
2-Pyridin-2-ylpyridine;triphenyl-bis(trifluoromethylsulfonyloxy)bismuth
CID 138974233
2,4,6-Tris(4-fluorophenyl)-2-(1-pyridyl)boroxine
CID 139074060
[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139160055
[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139164876

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of (3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate (CID 175376213) is (3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for (3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for (3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate is Fc1cnccc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is ORLMHQHZDAOJNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18FNP.CHF3O3S/c24-22-18-25-17-16-23(22)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;2-1(3,4)8(5,6)7/h1-18H;(H,5,6,7)/q+1;/p-1.
What are the key properties of (3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate?
(3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 507.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 175376213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).