5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione

C13H13FN2O5S — CID 3064722

IUPAC5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione
SMILESCCCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H13FN2O5S/c1-2-7-21-9-3-5-10(6-4-9)22(19,20)16-8-11(14)12(17)15-13(16)18/h3-6,8H,2,7H2,1H3,(H,15,17,18)
InChIKeyMMOFBPZVDNNXQR-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.70
Rot. Bonds5

About 5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione

5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione (PubChem CID 3064722) has the molecular formula C13H13FN2O5S and a molecular weight of 328.32 g/mol. Its IUPAC name is 5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione
PubChem CID3064722
Molecular FormulaC13H13FN2O5S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Name5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione
SMILESCCCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H13FN2O5S/c1-2-7-21-9-3-5-10(6-4-9)22(19,20)16-8-11(14)12(17)15-13(16)18/h3-6,8H,2,7H2,1H3,(H,15,17,18)
InChIKeyMMOFBPZVDNNXQR-UHFFFAOYSA-N
XLogP0.70
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione (CID 3064722) is 5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione is CCCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione?
The InChIKey is MMOFBPZVDNNXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5S/c1-2-7-21-9-3-5-10(6-4-9)22(19,20)16-8-11(14)12(17)15-13(16)18/h3-6,8H,2,7H2,1H3,(H,15,17,18).
What are the key properties of 5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione?
5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione has a molecular weight of 328.32 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione is sourced from PubChem (CID 3064722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).