[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate

C14H15FO5S — CID 174507853

IUPAC[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate
SMILESCC(=O)O[C@](F)([C@H]1CCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15FO5S/c1-10(16)20-14(15,11-7-8-12(17)9-11)21(18,19)13-5-3-2-4-6-13/h2-6,11H,7-9H2,1H3/t11-,14+/m0/s1
InChIKeyWOCGNXBQAXGRNZ-SMDDNHRTSA-N
MW314.33 g/mol
LogP2.02
Rot. Bonds4

About [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate

[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate (PubChem CID 174507853) has the molecular formula C14H15FO5S and a molecular weight of 314.33 g/mol. Its IUPAC name is [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate.

Molecular Properties

Compound Name[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate
PubChem CID174507853
Molecular FormulaC14H15FO5S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate
SMILESCC(=O)O[C@](F)([C@H]1CCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15FO5S/c1-10(16)20-14(15,11-7-8-12(17)9-11)21(18,19)13-5-3-2-4-6-13/h2-6,11H,7-9H2,1H3/t11-,14+/m0/s1
InChIKeyWOCGNXBQAXGRNZ-SMDDNHRTSA-N
XLogP2.02
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate?
The IUPAC name of [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate (CID 174507853) is [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate.
What is the SMILES notation for [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate?
The canonical SMILES for [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate is CC(=O)O[C@](F)([C@H]1CCC(=O)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate?
The InChIKey is WOCGNXBQAXGRNZ-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H15FO5S/c1-10(16)20-14(15,11-7-8-12(17)9-11)21(18,19)13-5-3-2-4-6-13/h2-6,11H,7-9H2,1H3/t11-,14+/m0/s1.
What are the key properties of [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate?
[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate has a molecular weight of 314.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate is sourced from PubChem (CID 174507853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).