ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate

C14H15FO5S — CID 139917491

IUPACethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate
SMILESCCOC(=O)[C@@H](Oc1ccc(F)cc1)S[C@H]1CCC(=O)O1
InChIInChI=1S/C14H15FO5S/c1-2-18-13(17)14(21-12-8-7-11(16)20-12)19-10-5-3-9(15)4-6-10/h3-6,12,14H,2,7-8H2,1H3/t12-,14-/m0/s1
InChIKeyNQJHCSUILMQCCH-JSGCOSHPSA-N
MW314.33 g/mol
LogP2.49
Rot. Bonds6

About ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate

ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate (PubChem CID 139917491) has the molecular formula C14H15FO5S and a molecular weight of 314.33 g/mol. Its IUPAC name is ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate
PubChem CID139917491
Molecular FormulaC14H15FO5S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Nameethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate
SMILESCCOC(=O)[C@@H](Oc1ccc(F)cc1)S[C@H]1CCC(=O)O1
InChIInChI=1S/C14H15FO5S/c1-2-18-13(17)14(21-12-8-7-11(16)20-12)19-10-5-3-9(15)4-6-10/h3-6,12,14H,2,7-8H2,1H3/t12-,14-/m0/s1
InChIKeyNQJHCSUILMQCCH-JSGCOSHPSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate?
The IUPAC name of ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate (CID 139917491) is ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate is CCOC(=O)[C@@H](Oc1ccc(F)cc1)S[C@H]1CCC(=O)O1.
What is the InChIKey of ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate?
The InChIKey is NQJHCSUILMQCCH-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H15FO5S/c1-2-18-13(17)14(21-12-8-7-11(16)20-12)19-10-5-3-9(15)4-6-10/h3-6,12,14H,2,7-8H2,1H3/t12-,14-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate?
ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate has a molecular weight of 314.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-fluorophenoxy)-2-[(2S)-5-oxooxolan-2-yl]sulfanylacetate is sourced from PubChem (CID 139917491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).