[2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium

C28H29F3NO5P2S+ — CID 23256951

IUPAC[2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium
SMILESCCOP(=O)(OCC)C1C=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C=CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C28H29F3NO5P2S/c1-3-36-39(33,37-4-2)27-22-26(20-21-32(27)40(34,35)28(29,30)31)38(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22,27H,3-4H2,1-2H3/q+1
InChIKeyCFYXWXQGZMIHFD-UHFFFAOYSA-N
MW610.55 g/mol
LogP6.14
Rot. Bonds10

About [2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium

[2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium (PubChem CID 23256951) has the molecular formula C28H29F3NO5P2S+ and a molecular weight of 610.55 g/mol. Its IUPAC name is [2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium
PubChem CID23256951
Molecular FormulaC28H29F3NO5P2S+
Molecular Weight610.55 g/mol
Exact Mass610.12
IUPAC Name[2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium
SMILESCCOP(=O)(OCC)C1C=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C=CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C28H29F3NO5P2S/c1-3-36-39(33,37-4-2)27-22-26(20-21-32(27)40(34,35)28(29,30)31)38(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22,27H,3-4H2,1-2H3/q+1
InChIKeyCFYXWXQGZMIHFD-UHFFFAOYSA-N
XLogP6.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.55
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium?
The IUPAC name of [2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium (CID 23256951) is [2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium.
What is the SMILES notation for [2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium?
The canonical SMILES for [2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium is CCOP(=O)(OCC)C1C=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C=CN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium?
The InChIKey is CFYXWXQGZMIHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3NO5P2S/c1-3-36-39(33,37-4-2)27-22-26(20-21-32(27)40(34,35)28(29,30)31)38(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22,27H,3-4H2,1-2H3/q+1.
What are the key properties of [2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium?
[2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium has a molecular weight of 610.55 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-diethoxyphosphoryl-1-(trifluoromethylsulfonyl)-2H-pyridin-4-yl]-triphenylphosphanium is sourced from PubChem (CID 23256951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).