(4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

C14H16N2O5S — CID 7197013

IUPAC(4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCCc1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C14H16N2O5S/c1-4-10-5-7-11(8-6-10)21-22(19,20)12-9-15(2)14(18)16(3)13(12)17/h5-9H,4H2,1-3H3
InChIKeyJTZKLGIBYWWPAB-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.41
Rot. Bonds4

About (4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

(4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7197013) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is (4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name(4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7197013
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name(4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCCc1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C14H16N2O5S/c1-4-10-5-7-11(8-6-10)21-22(19,20)12-9-15(2)14(18)16(3)13(12)17/h5-9H,4H2,1-3H3
InChIKeyJTZKLGIBYWWPAB-UHFFFAOYSA-N
XLogP0.41
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.41
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 (4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of (4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7197013) is (4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for (4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for (4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is CCc1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of (4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is JTZKLGIBYWWPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-4-10-5-7-11(8-6-10)21-22(19,20)12-9-15(2)14(18)16(3)13(12)17/h5-9H,4H2,1-3H3.
What are the key properties of (4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
(4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 324.36 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7197013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).