ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate

C12H17FN2O4S — CID 11460891

IUPACethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate
SMILESCCCCC(F)(C(=O)OCC)S(=O)(=O)c1ncccn1
InChIInChI=1S/C12H17FN2O4S/c1-3-5-7-12(13,10(16)19-4-2)20(17,18)11-14-8-6-9-15-11/h6,8-9H,3-5,7H2,1-2H3
InChIKeyMDYONHLURFYHPB-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.67
Rot. Bonds7

About ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate

ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate (PubChem CID 11460891) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate
PubChem CID11460891
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Nameethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate
SMILESCCCCC(F)(C(=O)OCC)S(=O)(=O)c1ncccn1
InChIInChI=1S/C12H17FN2O4S/c1-3-5-7-12(13,10(16)19-4-2)20(17,18)11-14-8-6-9-15-11/h6,8-9H,3-5,7H2,1-2H3
InChIKeyMDYONHLURFYHPB-UHFFFAOYSA-N
XLogP1.67
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate?
The IUPAC name of ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate (CID 11460891) is ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate.
What is the SMILES notation for ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate?
The canonical SMILES for ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate is CCCCC(F)(C(=O)OCC)S(=O)(=O)c1ncccn1.
What is the InChIKey of ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate?
The InChIKey is MDYONHLURFYHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-3-5-7-12(13,10(16)19-4-2)20(17,18)11-14-8-6-9-15-11/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate?
ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate has a molecular weight of 304.34 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-pyrimidin-2-ylsulfonylhexanoate is sourced from PubChem (CID 11460891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).