[(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate

C16H17FO4S — CID 129299731

IUPAC[(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@@H]1S[C@H](COC(=O)/C=C/c2ccccc2)C[C@@H]1F
InChIInChI=1S/C16H17FO4S/c1-11(18)21-16-14(17)9-13(22-16)10-20-15(19)8-7-12-5-3-2-4-6-12/h2-8,13-14,16H,9-10H2,1H3/b8-7+/t13-,14-,16+/m0/s1
InChIKeyDJHZWLIYBAIQLL-LERLDDTHSA-N
MW324.37 g/mol
LogP2.98
Rot. Bonds5

About [(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate

[(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 129299731) has the molecular formula C16H17FO4S and a molecular weight of 324.37 g/mol. Its IUPAC name is [(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID129299731
Molecular FormulaC16H17FO4S
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name[(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@@H]1S[C@H](COC(=O)/C=C/c2ccccc2)C[C@@H]1F
InChIInChI=1S/C16H17FO4S/c1-11(18)21-16-14(17)9-13(22-16)10-20-15(19)8-7-12-5-3-2-4-6-12/h2-8,13-14,16H,9-10H2,1H3/b8-7+/t13-,14-,16+/m0/s1
InChIKeyDJHZWLIYBAIQLL-LERLDDTHSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 129299731) is [(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate is CC(=O)O[C@@H]1S[C@H](COC(=O)/C=C/c2ccccc2)C[C@@H]1F.
What is the InChIKey of [(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is DJHZWLIYBAIQLL-LERLDDTHSA-N. The full InChI is InChI=1S/C16H17FO4S/c1-11(18)21-16-14(17)9-13(22-16)10-20-15(19)8-7-12-5-3-2-4-6-12/h2-8,13-14,16H,9-10H2,1H3/b8-7+/t13-,14-,16+/m0/s1.
What are the key properties of [(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
[(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 324.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-acetyloxy-4-fluorothiolan-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 129299731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).