[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C9H9BrFN3O3S — CID 168677870

IUPAC[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1nccc(Br)n1
InChIInChI=1S/C9H9BrFN3O3S/c10-7-1-2-12-9(13-7)14-4-6(3-8(14)15)5-18(11,16)17/h1-2,6H,3-5H2
InChIKeyCIXKCELZADAHHU-UHFFFAOYSA-N
MW338.16 g/mol
LogP0.89
Rot. Bonds3

About [1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677870) has the molecular formula C9H9BrFN3O3S and a molecular weight of 338.16 g/mol. Its IUPAC name is [1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677870
Molecular FormulaC9H9BrFN3O3S
Molecular Weight338.16 g/mol
Exact Mass336.95
IUPAC Name[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1nccc(Br)n1
InChIInChI=1S/C9H9BrFN3O3S/c10-7-1-2-12-9(13-7)14-4-6(3-8(14)15)5-18(11,16)17/h1-2,6H,3-5H2
InChIKeyCIXKCELZADAHHU-UHFFFAOYSA-N
XLogP0.89
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677870) is [1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1nccc(Br)n1.
What is the InChIKey of [1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is CIXKCELZADAHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN3O3S/c10-7-1-2-12-9(13-7)14-4-6(3-8(14)15)5-18(11,16)17/h1-2,6H,3-5H2.
What are the key properties of [1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 338.16 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).