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

C12H11FN2O5S — CID 7475272

IUPAC(3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2cccc(F)c2)c(=O)n(C)c1=O
InChIInChI=1S/C12H11FN2O5S/c1-14-7-10(11(16)15(2)12(14)17)21(18,19)20-9-5-3-4-8(13)6-9/h3-7H,1-2H3
InChIKeyVMLIPYJXRNUJKB-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.01
Rot. Bonds3

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

(3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7475272) has the molecular formula C12H11FN2O5S and a molecular weight of 314.29 g/mol. Its IUPAC name is (3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7475272
Molecular FormulaC12H11FN2O5S
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name(3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2cccc(F)c2)c(=O)n(C)c1=O
InChIInChI=1S/C12H11FN2O5S/c1-14-7-10(11(16)15(2)12(14)17)21(18,19)20-9-5-3-4-8(13)6-9/h3-7H,1-2H3
InChIKeyVMLIPYJXRNUJKB-UHFFFAOYSA-N
XLogP-0.01
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.01
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-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of (3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7475272) is (3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for (3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for (3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is Cn1cc(S(=O)(=O)Oc2cccc(F)c2)c(=O)n(C)c1=O.
What is the InChIKey of (3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is VMLIPYJXRNUJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O5S/c1-14-7-10(11(16)15(2)12(14)17)21(18,19)20-9-5-3-4-8(13)6-9/h3-7H,1-2H3.
What are the key properties of (3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
(3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 314.29 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7475272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).