4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one

C14H19FO3S — CID 59068747

IUPAC4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one
SMILESCCC(CCS(=O)(=O)c1ccc(F)cc1)CC(C)=O
InChIInChI=1S/C14H19FO3S/c1-3-12(10-11(2)16)8-9-19(17,18)14-6-4-13(15)5-7-14/h4-7,12H,3,8-10H2,1-2H3
InChIKeyOTHBARRVZWHHKI-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.99
Rot. Bonds7

About 4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one

4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one (PubChem CID 59068747) has the molecular formula C14H19FO3S and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one.

Molecular Properties

Compound Name4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one
PubChem CID59068747
Molecular FormulaC14H19FO3S
Molecular Weight286.37 g/mol
Exact Mass286.10
IUPAC Name4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one
SMILESCCC(CCS(=O)(=O)c1ccc(F)cc1)CC(C)=O
InChIInChI=1S/C14H19FO3S/c1-3-12(10-11(2)16)8-9-19(17,18)14-6-4-13(15)5-7-14/h4-7,12H,3,8-10H2,1-2H3
InChIKeyOTHBARRVZWHHKI-UHFFFAOYSA-N
XLogP2.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one?
The IUPAC name of 4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one (CID 59068747) is 4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one.
What is the SMILES notation for 4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one?
The canonical SMILES for 4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one is CCC(CCS(=O)(=O)c1ccc(F)cc1)CC(C)=O.
What is the InChIKey of 4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one?
The InChIKey is OTHBARRVZWHHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3S/c1-3-12(10-11(2)16)8-9-19(17,18)14-6-4-13(15)5-7-14/h4-7,12H,3,8-10H2,1-2H3.
What are the key properties of 4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one?
4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one has a molecular weight of 286.37 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(4-fluorophenyl)sulfonylhexan-2-one is sourced from PubChem (CID 59068747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).