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

C12H10F2N2O5S — CID 7197046

IUPAC(2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2ccc(F)cc2F)c(=O)n(C)c1=O
InChIInChI=1S/C12H10F2N2O5S/c1-15-6-10(11(17)16(2)12(15)18)22(19,20)21-9-4-3-7(13)5-8(9)14/h3-6H,1-2H3
InChIKeyYILVNGCAYKHIFG-UHFFFAOYSA-N
MW332.28 g/mol
LogP0.13
Rot. Bonds3

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

(2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7197046) has the molecular formula C12H10F2N2O5S and a molecular weight of 332.28 g/mol. Its IUPAC name is (2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7197046
Molecular FormulaC12H10F2N2O5S
Molecular Weight332.28 g/mol
Exact Mass332.03
IUPAC Name(2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2ccc(F)cc2F)c(=O)n(C)c1=O
InChIInChI=1S/C12H10F2N2O5S/c1-15-6-10(11(17)16(2)12(15)18)22(19,20)21-9-4-3-7(13)5-8(9)14/h3-6H,1-2H3
InChIKeyYILVNGCAYKHIFG-UHFFFAOYSA-N
XLogP0.13
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of (2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7197046) is (2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for (2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for (2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is Cn1cc(S(=O)(=O)Oc2ccc(F)cc2F)c(=O)n(C)c1=O.
What is the InChIKey of (2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is YILVNGCAYKHIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O5S/c1-15-6-10(11(17)16(2)12(15)18)22(19,20)21-9-4-3-7(13)5-8(9)14/h3-6H,1-2H3.
What are the key properties of (2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
(2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 332.28 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7197046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).