ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate

C13H18FNO4S — CID 15277129

IUPACethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate
SMILESCCCCC(F)(C(=O)OCC)S(=O)(=O)c1ccccn1
InChIInChI=1S/C13H18FNO4S/c1-3-5-9-13(14,12(16)19-4-2)20(17,18)11-8-6-7-10-15-11/h6-8,10H,3-5,9H2,1-2H3
InChIKeyBSGPMRPGWNYXTL-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.27
Rot. Bonds7

About ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate

ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate (PubChem CID 15277129) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate
PubChem CID15277129
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Nameethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate
SMILESCCCCC(F)(C(=O)OCC)S(=O)(=O)c1ccccn1
InChIInChI=1S/C13H18FNO4S/c1-3-5-9-13(14,12(16)19-4-2)20(17,18)11-8-6-7-10-15-11/h6-8,10H,3-5,9H2,1-2H3
InChIKeyBSGPMRPGWNYXTL-UHFFFAOYSA-N
XLogP2.27
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate?
The IUPAC name of ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate (CID 15277129) is ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate.
What is the SMILES notation for ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate?
The canonical SMILES for ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate is CCCCC(F)(C(=O)OCC)S(=O)(=O)c1ccccn1.
What is the InChIKey of ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate?
The InChIKey is BSGPMRPGWNYXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-3-5-9-13(14,12(16)19-4-2)20(17,18)11-8-6-7-10-15-11/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate?
ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate has a molecular weight of 303.35 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-pyridin-2-ylsulfonylhexanoate is sourced from PubChem (CID 15277129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).