2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride

C7H6ClF3N2O4S — CID 64565945

IUPAC2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride
SMILESO=c1[nH]c(=O)n(CCC(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C7H6ClF3N2O4S/c8-18(16,17)4-3-13(2-1-7(9,10)11)6(15)12-5(4)14/h3H,1-2H2,(H,12,14,15)
InChIKeyZFTYGHNGJWTOJJ-UHFFFAOYSA-N
MW306.65 g/mol
LogP0.42
Rot. Bonds3

About 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride

2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride (PubChem CID 64565945) has the molecular formula C7H6ClF3N2O4S and a molecular weight of 306.65 g/mol. Its IUPAC name is 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride.

Molecular Properties

Compound Name2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride
PubChem CID64565945
Molecular FormulaC7H6ClF3N2O4S
Molecular Weight306.65 g/mol
Exact Mass305.97
IUPAC Name2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride
SMILESO=c1[nH]c(=O)n(CCC(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C7H6ClF3N2O4S/c8-18(16,17)4-3-13(2-1-7(9,10)11)6(15)12-5(4)14/h3H,1-2H2,(H,12,14,15)
InChIKeyZFTYGHNGJWTOJJ-UHFFFAOYSA-N
XLogP0.42
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.65
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinesulfonamide
CID 73270
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
CID 234620
1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
CID 4962717
1-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride
CID 64341367
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl fluoride
CID 3102991
5-(Difluorosulfomethyl)uracil
CID 157814
5-Trifluormethylsulfonyluracil
CID 119096230
1-Ethylsulfonyl-5-fluoropyrimidine-2,4-dione
CID 21520985
2,4-Dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-sulfonyl chloride
CID 64339246
1-(2,2-Difluoroethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride
CID 64339829
2,4-Dioxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-5-sulfonyl chloride
CID 64340022
2,4-Dioxo-1-(2,2,2-trifluoroethyl)pyrimidine-5-sulfonyl chloride
CID 64340217

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride?
The IUPAC name of 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride (CID 64565945) is 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride.
What is the SMILES notation for 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride?
The canonical SMILES for 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride is O=c1[nH]c(=O)n(CCC(F)(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride?
The InChIKey is ZFTYGHNGJWTOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O4S/c8-18(16,17)4-3-13(2-1-7(9,10)11)6(15)12-5(4)14/h3H,1-2H2,(H,12,14,15).
What are the key properties of 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride?
2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride has a molecular weight of 306.65 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-(3,3,3-trifluoropropyl)pyrimidine-5-sulfonyl chloride is sourced from PubChem (CID 64565945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).