5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione

C5H3F3N2O4S — CID 119096230

IUPAC5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(S(=O)(=O)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C5H3F3N2O4S/c6-5(7,8)15(13,14)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)
InChIKeyQJAGCRXZQLIOGA-UHFFFAOYSA-N
MW244.15 g/mol
LogP-0.64
Rot. Bonds1

About 5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione

5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione (PubChem CID 119096230) has the molecular formula C5H3F3N2O4S and a molecular weight of 244.15 g/mol. Its IUPAC name is 5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione
PubChem CID119096230
Molecular FormulaC5H3F3N2O4S
Molecular Weight244.15 g/mol
Exact Mass243.98
IUPAC Name5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(S(=O)(=O)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C5H3F3N2O4S/c6-5(7,8)15(13,14)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)
InChIKeyQJAGCRXZQLIOGA-UHFFFAOYSA-N
XLogP-0.64
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.15
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione (CID 119096230) is 5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione is O=c1[nH]cc(S(=O)(=O)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is QJAGCRXZQLIOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O4S/c6-5(7,8)15(13,14)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12).
What are the key properties of 5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione?
5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 244.15 g/mol, XLogP of -0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 119096230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).