methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate

C22H17F3O5S — CID 71703487

IUPACmethyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate
SMILESCOC(=O)CC(c1cc(F)c(F)c(F)c1)c1oc(CSc2ccccc2)cc(=O)c1O
InChIInChI=1S/C22H17F3O5S/c1-29-19(27)10-15(12-7-16(23)20(25)17(24)8-12)22-21(28)18(26)9-13(30-22)11-31-14-5-3-2-4-6-14/h2-9,15,28H,10-11H2,1H3
InChIKeyRLJOWZIKGRNVRV-UHFFFAOYSA-N
MW450.43 g/mol
LogP4.75
Rot. Bonds7

About methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate

methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate (PubChem CID 71703487) has the molecular formula C22H17F3O5S and a molecular weight of 450.43 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate
PubChem CID71703487
Molecular FormulaC22H17F3O5S
Molecular Weight450.43 g/mol
Exact Mass450.07
IUPAC Namemethyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate
SMILESCOC(=O)CC(c1cc(F)c(F)c(F)c1)c1oc(CSc2ccccc2)cc(=O)c1O
InChIInChI=1S/C22H17F3O5S/c1-29-19(27)10-15(12-7-16(23)20(25)17(24)8-12)22-21(28)18(26)9-13(30-22)11-31-14-5-3-2-4-6-14/h2-9,15,28H,10-11H2,1H3
InChIKeyRLJOWZIKGRNVRV-UHFFFAOYSA-N
XLogP4.75
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate?
The IUPAC name of methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate (CID 71703487) is methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate?
The canonical SMILES for methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate is COC(=O)CC(c1cc(F)c(F)c(F)c1)c1oc(CSc2ccccc2)cc(=O)c1O.
What is the InChIKey of methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate?
The InChIKey is RLJOWZIKGRNVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O5S/c1-29-19(27)10-15(12-7-16(23)20(25)17(24)8-12)22-21(28)18(26)9-13(30-22)11-31-14-5-3-2-4-6-14/h2-9,15,28H,10-11H2,1H3.
What are the key properties of methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate?
methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate has a molecular weight of 450.43 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanoate is sourced from PubChem (CID 71703487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).