2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

C8H9F3N2O5S — CID 47121775

IUPAC2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)OCC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C8H9F3N2O5S/c1-12-3-5(6(14)13(2)7(12)15)19(16,17)18-4-8(9,10)11/h3H,4H2,1-2H3
InChIKeyRKZVWCCDFHLTLN-UHFFFAOYSA-N
MW302.23 g/mol
LogP-0.65
Rot. Bonds3

About 2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 47121775) has the molecular formula C8H9F3N2O5S and a molecular weight of 302.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID47121775
Molecular FormulaC8H9F3N2O5S
Molecular Weight302.23 g/mol
Exact Mass302.02
IUPAC Name2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)OCC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C8H9F3N2O5S/c1-12-3-5(6(14)13(2)7(12)15)19(16,17)18-4-8(9,10)11/h3H,4H2,1-2H3
InChIKeyRKZVWCCDFHLTLN-UHFFFAOYSA-N
XLogP-0.65
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 47121775) is 2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is Cn1cc(S(=O)(=O)OCC(F)(F)F)c(=O)n(C)c1=O.
What is the InChIKey of 2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is RKZVWCCDFHLTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O5S/c1-12-3-5(6(14)13(2)7(12)15)19(16,17)18-4-8(9,10)11/h3H,4H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 302.23 g/mol, XLogP of -0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 47121775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).