4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine

C8H11F3NO5PS — CID 639222

IUPAC4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine
SMILESCOP(=O)(OC)C1C=CN(S(=O)(=O)C(F)(F)F)C=C1
InChIInChI=1S/C8H11F3NO5PS/c1-16-18(13,17-2)7-3-5-12(6-4-7)19(14,15)8(9,10)11/h3-7H,1-2H3
InChIKeyAWKLCVUVMRADBC-UHFFFAOYSA-N
MW321.21 g/mol
LogP2.03
Rot. Bonds4

About 4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine

4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine (PubChem CID 639222) has the molecular formula C8H11F3NO5PS and a molecular weight of 321.21 g/mol. Its IUPAC name is 4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine.

Molecular Properties

Compound Name4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine
PubChem CID639222
Molecular FormulaC8H11F3NO5PS
Molecular Weight321.21 g/mol
Exact Mass321.00
IUPAC Name4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine
SMILESCOP(=O)(OC)C1C=CN(S(=O)(=O)C(F)(F)F)C=C1
InChIInChI=1S/C8H11F3NO5PS/c1-16-18(13,17-2)7-3-5-12(6-4-7)19(14,15)8(9,10)11/h3-7H,1-2H3
InChIKeyAWKLCVUVMRADBC-UHFFFAOYSA-N
XLogP2.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-dimethoxyphosphorylcyclopenta-1,3-diene
CID 15846309
4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine
CID 101379271
4-[6-methoxy-3-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]azulen-1-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine
CID 102381429
2,5-diethyl-1-(trifluoromethylsulfonyl)pyrrolidine
CID 163429362
methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate
CID 162418880
methoxy(1,1,2,2,2-pentafluoroethyl)phosphinic acid
CID 75530351
2-methyl-3-(trifluoromethylsulfonyl)-1,2-dihydroimidazole
CID 141405626
2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone
CID 3337260
methoxy trifluoromethanesulfonate
CID 87224753
4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 123169723
(3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine
CID 86276442
methyl 1,1,2,2,2-pentafluoroethyl hydrogen phosphate;phosphoric acid
CID 159511101

Frequently Asked Questions

What is the IUPAC name of 4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine?
The IUPAC name of 4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine (CID 639222) is 4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine.
What is the SMILES notation for 4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine?
The canonical SMILES for 4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine is COP(=O)(OC)C1C=CN(S(=O)(=O)C(F)(F)F)C=C1.
What is the InChIKey of 4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine?
The InChIKey is AWKLCVUVMRADBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3NO5PS/c1-16-18(13,17-2)7-3-5-12(6-4-7)19(14,15)8(9,10)11/h3-7H,1-2H3.
What are the key properties of 4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine?
4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine has a molecular weight of 321.21 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine is sourced from PubChem (CID 639222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).