2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride

C8H8ClF3N2O4S — CID 113327218

IUPAC2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride
SMILESO=c1[nH]c(=O)n(CCCC(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H8ClF3N2O4S/c9-19(17,18)5-4-14(7(16)13-6(5)15)3-1-2-8(10,11)12/h4H,1-3H2,(H,13,15,16)
InChIKeyDAESJHMKAOFERY-UHFFFAOYSA-N
MW320.68 g/mol
LogP0.81
Rot. Bonds4

About 2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride

2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride (PubChem CID 113327218) has the molecular formula C8H8ClF3N2O4S and a molecular weight of 320.68 g/mol. Its IUPAC name is 2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride.

Molecular Properties

Compound Name2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride
PubChem CID113327218
Molecular FormulaC8H8ClF3N2O4S
Molecular Weight320.68 g/mol
Exact Mass319.98
IUPAC Name2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride
SMILESO=c1[nH]c(=O)n(CCCC(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H8ClF3N2O4S/c9-19(17,18)5-4-14(7(16)13-6(5)15)3-1-2-8(10,11)12/h4H,1-3H2,(H,13,15,16)
InChIKeyDAESJHMKAOFERY-UHFFFAOYSA-N
XLogP0.81
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.68
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoroethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride
CID 80695461
5-iodo-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
CID 115519719
1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride
CID 106728510
2,4-dioxo-1-(2-piperidin-1-ylethyl)pyrimidine-5-sulfonyl chloride
CID 82914823
2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride
CID 82915418
5-bromo-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
CID 64566764
5-fluoro-6-hydroxy-1-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
CID 112601574
2,4-dioxo-1-propan-2-ylpyrimidine-5-sulfonyl chloride
CID 84707700
5-chloro-1-(3-fluoropropyl)pyrimidine-2,4-dione
CID 81113908
1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione
CID 55220321
4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanethioamide
CID 63559003
5-ethyl-1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione
CID 66330325

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride?
The IUPAC name of 2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride (CID 113327218) is 2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride.
What is the SMILES notation for 2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride?
The canonical SMILES for 2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride is O=c1[nH]c(=O)n(CCCC(F)(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride?
The InChIKey is DAESJHMKAOFERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O4S/c9-19(17,18)5-4-14(7(16)13-6(5)15)3-1-2-8(10,11)12/h4H,1-3H2,(H,13,15,16).
What are the key properties of 2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride?
2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride has a molecular weight of 320.68 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride is sourced from PubChem (CID 113327218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).