[3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

C13H11F3N2O5S — CID 7475237

IUPAC[3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O
InChIInChI=1S/C13H11F3N2O5S/c1-17-7-10(11(19)18(2)12(17)20)24(21,22)23-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3
InChIKeyIOPPILHSDUBTPM-UHFFFAOYSA-N
MW364.30 g/mol
LogP0.87
Rot. Bonds3

About [3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

[3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7475237) has the molecular formula C13H11F3N2O5S and a molecular weight of 364.30 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7475237
Molecular FormulaC13H11F3N2O5S
Molecular Weight364.30 g/mol
Exact Mass364.03
IUPAC Name[3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O
InChIInChI=1S/C13H11F3N2O5S/c1-17-7-10(11(19)18(2)12(17)20)24(21,22)23-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3
InChIKeyIOPPILHSDUBTPM-UHFFFAOYSA-N
XLogP0.87
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 50.87
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 [3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7475237) is [3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is Cn1cc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is IOPPILHSDUBTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O5S/c1-17-7-10(11(19)18(2)12(17)20)24(21,22)23-9-5-3-4-8(6-9)13(14,15)16/h3-7H,1-2H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
[3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 364.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7475237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).